ABT-888(Veliparib).cdx
csChFnd80/10092410252D

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1

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C13H16N4O

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S1004

>  <Name> (1)
ABT-888 (Veliparib)

>  <Synonyms> (1)
N/A 

>  <Target> (1)
PARP 

>  <Form> (1)
Free Base

>  <CAS> (1)
912444-00-9

>  <URL> (1)
http://www.selleckchem.com/products/ABT-888.html

$$$$
untitled.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2)
2

>  <Formula> (2)
C22H18N4OS

>  <MolWeight> (2)
386.46952

>  <Cat> (2)
S1005

>  <Name> (2)
Axitinib

>  <Synonyms> (2)
AG 013736

>  <Target> (2)
VEGFR, PDGFR, c-Kit

>  <Form> (2)
Free Base

>  <CAS> (2)
319460-85-0

>  <URL> (2)
http://www.selleckchem.com/products/Axitinib.html

$$$$
untitled.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (3)
3

>  <Formula> (3)
C27H32ClN5O5

>  <MolWeight> (3)
542.02648

>  <Cat> (3)
S1006

>  <Name> (3)
Saracatinib (AZD0530)

>  <Synonyms> (3)
N/A 

>  <Target> (3)
Src, Bcr-Abl

>  <Form> (3)
Free Base

>  <CAS> (3)
379231-04-6

>  <URL> (3)
http://www.selleckchem.com/products/AZD0530.html

$$$$
azd6244.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (4)
4

>  <Formula> (4)
C17H15BrClFN4O3

>  <MolWeight> (4)
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>  <Cat> (4)
S1008

>  <Name> (4)
AZD6244 (Selumetinib)

>  <Synonyms> (4)
ARRY-142886 

>  <Target> (4)
MEK

>  <Form> (4)
Free Base

>  <CAS> (4)
606143-52-6

>  <URL> (4)
http://www.selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
csChFnd80/10092410252D

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   10.4732    9.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C31H33N5O4

>  <MolWeight> (5)
539.62482

>  <Cat> (5)
S1010

>  <Name> (5)
Nintedanib (BIBF 1120)

>  <Synonyms> (5)
N/A 

>  <Target> (5)
VEGFR, PDGFR, FGFR

>  <Form> (5)
Free Base

>  <CAS> (5)
656247-17-5

>  <URL> (5)
http://www.selleckchem.com/products/BIBF1120.html

$$$$
untitled.cdx
csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C19H25BN4O4

>  <MolWeight> (6)
384.2372

>  <Cat> (6)
S1013

>  <Name> (6)
Bortezomib (Velcade)

>  <Synonyms> (6)
MG-341, PS-341

>  <Target> (6)
Proteasome

>  <Form> (6)
Free Base

>  <CAS> (6)
179324-69-7

>  <URL> (6)
http://www.selleckchem.com/products/Bortezomib.html

$$$$
untitled.cdx
csChFnd80/10092410252D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
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 20 15  1  0  0  0  0
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 23 26  1  0  0  0  0
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 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C25H27FN4O3

>  <MolWeight> (7)
450.5052832

>  <Cat> (7)
S1017

>  <Name> (7)
Cediranib (AZD2171)

>  <Synonyms> (7)
Recentin 

>  <Target> (7)
VEGFR, Flt

>  <Form> (7)
Free Base

>  <CAS> (7)
288383-20-0

>  <URL> (7)
http://www.selleckchem.com/products/Cediranib.html

$$$$
Dasatinib.cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
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 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C22H26ClN7O2S

>  <MolWeight> (8)
488.00554

>  <Cat> (8)
S1021

>  <Name> (8)
Dasatinib

>  <Synonyms> (8)
BMS-354825

>  <Target> (8)
Src, Bcr-Abl, c-Kit

>  <Form> (8)
Free Base

>  <CAS> (8)
302962-49-8

>  <URL> (8)
http://www.selleckchem.com/products/Dasatinib.html

$$$$
untitled.cdx
csChFnd80/10092410252D

 71 74  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (9)
9

>  <Formula> (9)
C53H84NO14P

>  <MolWeight> (9)
990.206121

>  <Cat> (9)
S1022

>  <Name> (9)
Deforolimus (MK-8669) 

>  <Synonyms> (9)
AP23573, MK-8669

>  <Target> (9)
mTOR

>  <Form> (9)
Free Base

>  <CAS> (9)
572924-54-0

>  <URL> (9)
http://www.selleckchem.com/products/Deforolimus.html

$$$$
untitled.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (10)
10

>  <Formula> (10)
C22H24ClFN4O3

>  <MolWeight> (10)
446.9023632

>  <Cat> (10)
S1025

>  <Name> (10)
Gefitinib (ZD1839)

>  <Synonyms> (10)
N/A

>  <Target> (10)
EGFR

>  <Form> (10)
Free Base

>  <CAS> (10)
184475-35-2

>  <URL> (10)
http://www.selleckchem.com/products/Gefitinib.html

$$$$
Imatinib Mesylate.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (11)
11

>  <Formula> (11)
C30H35N7O4S

>  <MolWeight> (11)
589.7084

>  <Cat> (11)
S1026

>  <Name> (11)
Imatinib Mesylate (STI571)

>  <Synonyms> (11)
CGP-57148B, ST-1571 Mesylate

>  <Target> (11)
PDGFR, c-Kit, Bcr-Abl

>  <Form> (11)
Mesylate

>  <CAS> (11)
220127-57-1

>  <URL> (11)
http://www.selleckchem.com/products/Imatinib-Mesylate.html

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (12)
12

>  <Formula> (12)
C43H42ClFN4O10S3

>  <MolWeight> (12)
925.4607832

>  <Cat> (12)
S1028

>  <Name> (12)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (12)
GW-57201

>  <Target> (12)
EGFR, HER2

>  <Form> (12)
Ditosylat

>  <CAS> (12)
388082-77-7

>  <URL> (12)
http://www.selleckchem.com/products/Lapatinib-Ditosylate.html

$$$$
untitled.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C13H13N3O3

>  <MolWeight> (13)
259.26062

>  <Cat> (13)
S1029

>  <Name> (13)
Lenalidomide (CC-5013)

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CC-5013

>  <Target> (13)
TNF-alpha

>  <Form> (13)
Free Base

>  <CAS> (13)
191732-72-6

>  <URL> (13)
http://www.selleckchem.com/products/Lenalidomide.html

$$$$
untitled.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C21H23N3O2

>  <MolWeight> (14)
349.42622

>  <Cat> (14)
S1030

>  <Name> (14)
Panobinostat (LBH589)

>  <Synonyms> (14)
N/A 

>  <Target> (14)
HDAC 

>  <Form> (14)
Free Base

>  <CAS> (14)
404950-80-7

>  <URL> (14)
http://www.selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C28H22F3N7O

>  <MolWeight> (15)
529.5157896

>  <Cat> (15)
S1033

>  <Name> (15)
Nilotinib (AMN-107)

>  <Synonyms> (15)
Tasigna 

>  <Target> (15)
Bcr-Abl

>  <Form> (15)
Free Base

>  <CAS> (15)
641571-10-0

>  <URL> (15)
http://www.selleckchem.com/products/Nilotinib.html

$$$$
untitled.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C21H24ClN7O2S

>  <MolWeight> (16)
473.97896

>  <Cat> (16)
S1035

>  <Name> (16)
Pazopanib HCl

>  <Synonyms> (16)
GW786034

>  <Target> (16)
VEGFR, PDGFR, c-Kit

>  <Form> (16)
Hydrochloride

>  <CAS> (16)
635702-64-6

>  <URL> (16)
http://www.selleckchem.com/products/Pazopanib-Hydrochloride.html

$$$$
untitled.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C16H14F3IN2O4

>  <MolWeight> (17)
482.1930396

>  <Cat> (17)
S1036

>  <Name> (17)
PD0325901

>  <Synonyms> (17)
N/A

>  <Target> (17)
MEK 

>  <Form> (17)
Free Base

>  <CAS> (17)
391210-10-9

>  <URL> (17)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
Dimesna.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C4H8Na2O6S4

>  <MolWeight> (18)
326.34226

>  <Cat> (18)
S1201

>  <Name> (18)
Dimesna

>  <Synonyms> (18)
BNP7787, Tavocept, BioNumerik

>  <Target> (18)
Others

>  <Form> (18)
Disodium salt

>  <CAS> (18)
16208-51-8

>  <URL> (18)
http://www.selleckchem.com/products/Dimesna.html

$$$$
RAPAMYCIN.cdx
csChFnd80/10092410252D

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  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
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  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 17 24  1  0  0  0  0
 25 24  1  1  0  0  0
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 29 30  1  0  0  0  0
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 31 25  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 35  1  0  0  0  0
 35 42  1  1  0  0  0
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 40 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  1  0  0  0
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 60 61  1  0  0  0  0
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 45 64  1  6  0  0  0
 64 65  1  0  0  0  0
M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C51H79NO13

>  <MolWeight> (19)
914.17186

>  <Cat> (19)
S1039

>  <Name> (19)
Rapamycin (Sirolimus)

>  <Synonyms> (19)
N/A 

>  <Target> (19)
mTOR 

>  <Form> (19)
Free Base

>  <CAS> (19)
53123-88-9

>  <URL> (19)
http://www.selleckchem.com/products/Rapamycin.html

$$$$

csChFnd80/10092410252D

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 30 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 37 38  2  0  0  0  0
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M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C28H24ClF3N4O6S

>  <MolWeight> (20)
637.0265696

>  <Cat> (20)
S1040

>  <Name> (20)
Sorafenib Tosylate

>  <Synonyms> (20)
Bay 43-9006 

>  <Target> (20)
VEGFR, PDGFR, Raf

>  <Form> (20)
Tosylate

>  <CAS> (20)
475207-59-1

>  <URL> (20)
http://www.selleckchem.com/products/Sorafenib-Tosylate.html

$$$$

csChFnd80/10092410252D

 38 39  0  0  0  0  0  0  0  0999 V2000
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    4.0124   -9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291  -10.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -7.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.8659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819  -10.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6076   -9.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0076   -9.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  1  0  0  0
M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C26H33FN4O7

>  <MolWeight> (21)
532.5612232

>  <Cat> (21)
S1042

>  <Name> (21)
Sunitinib Malate

>  <Synonyms> (21)
N/A

>  <Target> (21)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (21)
Malate

>  <CAS> (21)
341031-54-7

>  <URL> (21)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/10092410252D

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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (22)
22

>  <Formula> (22)
C14H20N2O3

>  <MolWeight> (22)
264.3202

>  <Cat> (22)
S1047

>  <Name> (22)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (22)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (22)
HDAC

>  <Form> (22)
Free Base

>  <CAS> (22)
149647-78-9

>  <URL> (22)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

$$$$
untitled.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (23)
23

>  <Formula> (23)
C21H20N4O3

>  <MolWeight> (23)
376.4085

>  <Cat> (23)
S1053

>  <Name> (23)
Entinostat (MS-275, SNDX-275)

>  <Synonyms> (23)
SNDX-275

>  <Target> (23)
HDAC 

>  <Form> (23)
Free Base

>  <CAS> (23)
209783-80-2

>  <URL> (23)
http://www.selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (24)
24

>  <Formula> (24)
C32H29N5O2

>  <MolWeight> (24)
515.60496

>  <Cat> (24)
S1055

>  <Name> (24)
Enzastaurin (LY317615)

>  <Synonyms> (24)
N/A 

>  <Target> (24)
PKC 

>  <Form> (24)
Free Base

>  <CAS> (24)
170364-57-5

>  <URL> (24)
http://www.selleckchem.com/products/Enzastaurin.html

$$$$
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csChFnd80/10092410252D

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>  <Mol_ID> (25)
25

>  <Formula> (25)
C24H23FN4O3

>  <MolWeight> (25)
434.4628232

>  <Cat> (25)
S1060

>  <Name> (25)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (25)
KU-0059436 

>  <Target> (25)
PARP 

>  <Form> (25)
Free Base

>  <CAS> (25)
763113-22-0

>  <URL> (25)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

$$$$
untitled.cdx
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 35 30  1  0  0  0  0
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M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C28H30N6OS

>  <MolWeight> (26)
498.6424

>  <Cat> (26)
S1064

>  <Name> (26)
Masitinib (AB1010)

>  <Synonyms> (26)
N/A 

>  <Target> (26)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (26)
Free Base

>  <CAS> (26)
790299-79-5

>  <URL> (26)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$

csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C25H23Cl2N5O

>  <MolWeight> (27)
480.38902

>  <Cat> (27)
S1078

>  <Name> (27)
MK-2206 dihydrochloride

>  <Synonyms> (27)
N/A

>  <Target> (27)
Akt

>  <Form> (27)
Dihydrochloride

>  <CAS> (27)
1032350-13-2

>  <URL> (27)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/10092410252D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C19H14Cl2N2O3S

>  <MolWeight> (28)
421.29706

>  <Cat> (28)
S1082

>  <Name> (28)
Vismodegib (GDC-0449)

>  <Synonyms> (28)
N/A 

>  <Target> (28)
Hedgehog, P-gp

>  <Form> (28)
Free Base

>  <CAS> (28)
879085-55-9

>  <URL> (28)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
Brivanib.cdx
csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (29)
29

>  <Formula> (29)
C19H19FN4O3

>  <MolWeight> (29)
370.3775632

>  <Cat> (29)
S1084

>  <Name> (29)
Brivanib (BMS-540215)

>  <Synonyms> (29)
N/A 

>  <Target> (29)
VEGFR, FGFR

>  <Form> (29)
Free Base

>  <CAS> (29)
649735-46-6

>  <URL> (29)
http://www.selleckchem.com/products/Brivanib.html

$$$$
untitled.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (30)
30

>  <Formula> (30)
C15H14N2O4S

>  <MolWeight> (30)
318.34766

>  <Cat> (30)
S1085

>  <Name> (30)
Belinostat (PXD101)

>  <Synonyms> (30)
N/A 

>  <Target> (30)
HDAC 

>  <Form> (30)
Free Base

>  <CAS> (30)
414864-00-9

>  <URL> (30)
http://www.selleckchem.com/products/Belinostat.html

$$$$
untitled.cdx
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31

>  <Formula> (31)
C21H23N3O5

>  <MolWeight> (31)
397.42442

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S1090

>  <Name> (31)
Abexinostat (PCI-24781)

>  <Synonyms> (31)
CRA-024781

>  <Target> (31)
HDAC 

>  <Form> (31)
Free Base

>  <CAS> (31)
783355-60-2

>  <URL> (31)
http://www.selleckchem.com/products/PCI-24781.html

$$$$

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>  <Formula> (32)
C19H21FN3O5P

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>  <Cat> (32)
S1098

>  <Name> (32)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Synonyms> (32)
AG-014447 

>  <Target> (32)
PARP 

>  <Form> (32)
Phosphate

>  <CAS> (32)
459868-92-9

>  <URL> (32)
http://www.selleckchem.com/products/AG-014699.html

$$$$
untitled.cdx
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>  <Mol_ID> (33)
33

>  <Formula> (33)
C26H30N6O3

>  <MolWeight> (33)
474.5548

>  <Cat> (33)
S1107

>  <Name> (33)
Danusertib (PHA-739358)

>  <Synonyms> (33)
N/A 

>  <Target> (33)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (33)
Free Base

>  <CAS> (33)
827318-97-8

>  <URL> (33)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
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>  <Mol_ID> (34)
34

>  <Formula> (34)
C53H83NO14

>  <MolWeight> (34)
958.22442

>  <Cat> (34)
S1120

>  <Name> (34)
Everolimus (RAD001)

>  <Synonyms> (34)
Certican, Zortress, Afinitor

>  <Target> (34)
mTOR

>  <Form> (34)
Free Base

>  <CAS> (34)
159351-69-6

>  <URL> (34)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
726169-73-9.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (35)
35

>  <Formula> (35)
C23H20N6O

>  <MolWeight> (35)
396.4445

>  <Cat> (35)
S1122

>  <Name> (35)
Mocetinostat (MGCD0103)

>  <Synonyms> (35)
N/A 

>  <Target> (35)
HDAC 

>  <Form> (35)
Free Base

>  <CAS> (35)
726169-73-9

>  <URL> (35)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
XL-184 free base.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (36)
36

>  <Formula> (36)
C28H24FN3O5

>  <MolWeight> (36)
501.5056632

>  <Cat> (36)
S1119

>  <Name> (36)
Cabozantinib (XL184, BMS-907351)

>  <Synonyms> (36)
N/A

>  <Target> (36)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (36)
Free Base

>  <CAS> (36)
849217-68-1

>  <URL> (36)
http://www.selleckchem.com/products/XL184.html

$$$$
Malotilate.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (37)
37

>  <Formula> (37)
C12H16O4S2

>  <MolWeight> (37)
288.38304

>  <Cat> (37)
S1137

>  <Name> (37)
Malotilate

>  <Synonyms> (37)
N/A

>  <Target> (37)
Others

>  <Form> (37)
Free Base

>  <CAS> (37)
59937-28-9 

>  <URL> (37)
http://www.selleckchem.com/products/Malotilate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (38)
38

>  <Formula> (38)
C22H24FN5O4

>  <MolWeight> (38)
441.4554632

>  <Cat> (38)
S1138

>  <Name> (38)
Brivanib alaninate (BMS-582664)

>  <Synonyms> (38)
N/A 

>  <Target> (38)
VEGFR, FGFR

>  <Form> (38)
Alaninate

>  <CAS> (38)
649735-63-7

>  <URL> (38)
http://www.selleckchem.com/products/Brivanib-alaninate.html

$$$$
VX770.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (39)
39

>  <Formula> (39)
C24H28N2O3

>  <MolWeight> (39)
392.49072

>  <Cat> (39)
S1144

>  <Name> (39)
Ivacaftor (VX-770)

>  <Synonyms> (39)
N/A

>  <Target> (39)
CFTR

>  <Form> (39)
Free Base

>  <CAS> (39)
873054-44-5

>  <URL> (39)
http://www.selleckchem.com/products/VX-770.html

$$$$
Docetaxel.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (40)
40

>  <Formula> (40)
C43H53NO14

>  <MolWeight> (40)
807.87922

>  <Cat> (40)
S1148

>  <Name> (40)
Docetaxel (Taxotere)

>  <Synonyms> (40)
N/A 

>  <Target> (40)
Microtubule Associated

>  <Form> (40)
Free Base

>  <CAS> (40)
114977-28-5

>  <URL> (40)
http://www.selleckchem.com/products/Docetaxel(Taxotere).html

$$$$
Paclitaxel.cdx
csChFnd80/10092410252D

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Paclitaxel (Taxol)

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N/A 

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Microtubule Associated

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Free Base

>  <CAS> (41)
33069-62-4

>  <URL> (41)
http://www.selleckchem.com/products/Paclitaxel(Taxol).html

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>  <Mol_ID> (42)
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C19H26N6O

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Roscovitine (Seliciclib, CYC202) 

>  <Synonyms> (42)
N/A 

>  <Target> (42)
CDK 

>  <Form> (42)
Free Base

>  <CAS> (42)
186692-46-6 

>  <URL> (42)
http://www.selleckchem.com/products/Roscovitine.html

$$$$
Capecitabine.cdx
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>  <Mol_ID> (43)
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C15H22FN3O6

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S1156

>  <Name> (43)
Capecitabine (Xeloda)

>  <Synonyms> (43)
Captabin 

>  <Target> (43)
DNA/RNA Synthesis

>  <Form> (43)
Free Base

>  <CAS> (43)
154361-50-9

>  <URL> (43)
http://www.selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
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>  <Mol_ID> (44)
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ABT-751 (E7010)

>  <Synonyms> (44)
N/A

>  <Target> (44)
Microtubule Associated

>  <Form> (44)
Free Base

>  <CAS> (44)
141430-65-1

>  <URL> (44)
http://www.selleckchem.com/products/ABT-751.html

$$$$
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>  <Mol_ID> (45)
45

>  <Formula> (45)
C19H20N4O2

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336.3877

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NPI-2358 (Plinabulin)

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N/A

>  <Target> (45)
VDA

>  <Form> (45)
Free Base

>  <CAS> (45)
714272-27-2

>  <URL> (45)
http://www.selleckchem.com/products/NPI-2358.html

$$$$
BAY 73-4506.cdx
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>  <Mol_ID> (46)
46

>  <Formula> (46)
C21H15ClF4N4O3

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482.8154128

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S1178

>  <Name> (46)
Regorafenib (BAY 73-4506)

>  <Synonyms> (46)
BAY 73-4506

>  <Target> (46)
c-Kit, Raf, VEGFR

>  <Form> (46)
Free Base

>  <CAS> (46)
755037-03-7

>  <URL> (46)
http://www.selleckchem.com/products/BAY-73-4506.html

$$$$
ENMD-2076.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (47)
47

>  <Formula> (47)
C21H25N7

>  <MolWeight> (47)
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>  <Cat> (47)
S1181

>  <Name> (47)
ENMD-2076

>  <Synonyms> (47)
N/A 

>  <Target> (47)
Flt, Aurora Kinase, VEGFR

>  <Form> (47)
Tartaric Acid 

>  <CAS> (47)
934353-76-1

>  <URL> (47)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
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M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C35H46FN5O9S

>  <MolWeight> (48)
731.8312432

>  <Cat> (48)
S1183

>  <Name> (48)
Danoprevir (ITMN-191)

>  <Synonyms> (48)
RG7227, ITMN-191, RO5190591

>  <Target> (48)
Proteasome, HCV Protease

>  <Form> (48)
Free Base

>  <CAS> (48)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <URL> (48)
http://www.selleckchem.com/products/Danoprevir.html

$$$$
Ritonavir.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C37H48N6O5S2

>  <MolWeight> (49)
720.94422

>  <Cat> (49)
S1185

>  <Name> (49)
Ritonavir

>  <Synonyms> (49)
Norvir, Norvir Softgel

>  <Target> (49)
HIV Protease

>  <Form> (49)
Free Base

>  <CAS> (49)
155213-67-5

>  <URL> (49)
http://www.selleckchem.com/products/Ritonavir.html

$$$$
Aprepitant.cdx
csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C23H21F7N4O3

>  <MolWeight> (50)
534.4266624

>  <Cat> (50)
S1189

>  <Name> (50)
Aprepitant (MK-0869)

>  <Synonyms> (50)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (50)
Substance P

>  <Form> (50)
Free Base

>  <CAS> (50)
170729-80-3

>  <URL> (50)
http://www.selleckchem.com/products/Aprepitant.html

$$$$
Fulvestrant.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C32H47F5O3S

>  <MolWeight> (51)
606.770796

>  <Cat> (51)
S1191

>  <Name> (51)
Fulvestrant (Faslodex)

>  <Synonyms> (51)
N/A 

>  <Target> (51)
Estrogen/progestogen Receptor

>  <Form> (51)
Free Base

>  <CAS> (51)
129453-61-8

>  <URL> (51)
http://www.selleckchem.com/products/Fulvestrant.html

$$$$
Raltitrexed.cdx
csChFnd80/10092410252D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 11 12  2  0  0  0  0
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 10 11  1  0  0  0  0
  2 10  1  6  0  0  0
M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C21H22N4O6S

>  <MolWeight> (52)
458.48758

>  <Cat> (52)
S1192

>  <Name> (52)
Raltitrexed (Tomudex)

>  <Synonyms> (52)
N/A 

>  <Target> (52)
DNA/RNA Synthesis

>  <Form> (52)
Free Base

>  <CAS> (52)
112887-68-0

>  <URL> (52)
http://www.selleckchem.com/products/Raltitrexed.html

$$$$
Exemestane.cdx
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
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 16 17  1  0  0  0  0
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 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
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 18 19  1  1  0  0  0
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  6 22  2  0  0  0  0
 17 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (53)
53

>  <Formula> (53)
C20H24O2

>  <MolWeight> (53)
296.40336

>  <Cat> (53)
S1196

>  <Name> (53)
Exemestane

>  <Synonyms> (53)
Aromasin

>  <Target> (53)
Aromatase

>  <Form> (53)
Free Base

>  <CAS> (53)
107868-30-4

>  <URL> (53)
http://www.selleckchem.com/products/Exemestane.html

$$$$
Cladribine.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (54)
54

>  <Formula> (54)
C10H12ClN5O3

>  <MolWeight> (54)
285.68698

>  <Cat> (54)
S1199

>  <Name> (54)
Cladribine

>  <Synonyms> (54)
Leustatin

>  <Target> (54)
DNA/RNA Synthesis

>  <Form> (54)
Free Base

>  <CAS> (54)
4291-63-8

>  <URL> (54)
http://www.selleckchem.com/products/Cladribine.html

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (55)
55

>  <Formula> (55)
C8H12N4O4

>  <MolWeight> (55)
228.20528

>  <Cat> (55)
S1200

>  <Name> (55)
Decitabine

>  <Synonyms> (55)
Dacogen

>  <Target> (55)
DNA/RNA Synthesis

>  <Form> (55)
Free Base

>  <CAS> (55)
2353-33-5

>  <URL> (55)
http://www.selleckchem.com/products/Decitabine.html

$$$$
Dutasteride.cdx
csChFnd80/10092410252D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (56)
56

>  <Formula> (56)
C27H30F6N2O2

>  <MolWeight> (56)
528.5297192

>  <Cat> (56)
S1202

>  <Name> (56)
Dutasteride

>  <Synonyms> (56)
Avodart

>  <Target> (56)
5-alpha Reductase

>  <Form> (56)
Free Base

>  <CAS> (56)
164656-23-9

>  <URL> (56)
http://www.selleckchem.com/products/Dutasteride.html

$$$$
AV-951.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (57)
57

>  <Formula> (57)
C22H19ClN4O5

>  <MolWeight> (57)
454.86306

>  <Cat> (57)
S1207

>  <Name> (57)
Tivozanib (AV-951)

>  <Synonyms> (57)
N/A 

>  <Target> (57)
VEGFR, c-Kit, PDGFR

>  <Form> (57)
Free Base

>  <CAS> (57)
475108-18-0

>  <URL> (57)
http://www.selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/10092410252D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (58)
58

>  <Formula> (58)
C27H30ClNO11

>  <MolWeight> (58)
579.9802

>  <Cat> (58)
S1208

>  <Name> (58)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (58)
N/A 

>  <Target> (58)
Topoisomerase

>  <Form> (58)
Hydrochloride

>  <CAS> (58)
25316-40-9

>  <URL> (58)
http://www.selleckchem.com/products/Adriamycin.html

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (59)
59

>  <Formula> (59)
C4H3FN2O2

>  <MolWeight> (59)
130.0772232

>  <Cat> (59)
S1209

>  <Name> (59)
Adrucil (Fluorouracil)

>  <Synonyms> (59)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (59)
DNA/RNA Synthesis

>  <Form> (59)
Free Base

>  <CAS> (59)
51-21-8

>  <URL> (59)
http://www.selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/10092410252D

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 29 32  2  0  0  0  0
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M  END
>  <Mol_ID> (60)
60

>  <Formula> (60)
C20H22N8O5

>  <MolWeight> (60)
454.43928

>  <Cat> (60)
S1210

>  <Name> (60)
Abitrexate (Methotrexate)

>  <Synonyms> (60)
Methotrexate, Rheumatrex, Trexall

>  <Target> (60)
DHFR

>  <Form> (60)
Free Base

>  <CAS> (60)
21672

>  <URL> (60)
http://www.selleckchem.com/products/Abitrexate.html

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 10  1  0  0  0  0
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 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C16H22Cl3N3O2

>  <MolWeight> (61)
394.72378

>  <Cat> (61)
S1212

>  <Name> (61)
Bendamustine HCL 

>  <Synonyms> (61)
Ribomustin, Treanda, SDX-105

>  <Target> (61)
DNA/RNA Synthesis

>  <Form> (61)
Hydrochloride

>  <CAS> (61)
3543-75-7

>  <URL> (61)
http://www.selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (62)
62

>  <Formula> (62)
C11H15N5O5

>  <MolWeight> (62)
297.2673

>  <Cat> (62)
S1213

>  <Name> (62)
Nelarabine (Arranon)

>  <Synonyms> (62)
Arranon

>  <Target> (62)
DNA/RNA Synthesis 

>  <Form> (62)
Free Base

>  <CAS> (62)
121032-29-9

>  <URL> (62)
http://www.selleckchem.com/products/Arranon.html

$$$$
Clofarabine.cdx
csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (63)
63

>  <Formula> (63)
C10H11ClFN5O3

>  <MolWeight> (63)
303.6774432

>  <Cat> (63)
S1218

>  <Name> (63)
Clofarabine

>  <Synonyms> (63)
Clolar, Evoltra

>  <Target> (63)
DNA/RNA Synthesis

>  <Form> (63)
Free Base

>  <CAS> (63)
123318-82-1

>  <URL> (63)
http://www.selleckchem.com/products/Clofarabine.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (64)
64

>  <Formula> (64)
C11H17ClN4O4

>  <MolWeight> (64)
304.73008

>  <Cat> (64)
S1222

>  <Name> (64)
Dexrazoxane Hydrochloride

>  <Synonyms> (64)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (64)
Others

>  <Form> (64)
Hydrochloride

>  <CAS> (64)
149003-01-0

>  <URL> (64)
http://www.selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/10092410252D

 41 44  0  0  0  0  0  0  0  0999 V2000
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 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (65)
65

>  <Formula> (65)
C27H30ClNO11

>  <MolWeight> (65)
579.9802

>  <Cat> (65)
S1223

>  <Name> (65)
Epirubicin Hydrochloride

>  <Synonyms> (65)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (65)
Topoisomerase 

>  <Form> (65)
Hydrochloride

>  <CAS> (65)
56390-09-1

>  <URL> (65)
http://www.selleckchem.com/products/Ellence.html

$$$$
Etoposide.cdx
csChFnd80/10092410252D

 47 53  0  0  0  0  0  0  0  0999 V2000
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 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (66)
66

>  <Formula> (66)
C29H32O13

>  <MolWeight> (66)
588.55658

>  <Cat> (66)
S1225

>  <Name> (66)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (66)
Vepesid 

>  <Target> (66)
Topoisomerase

>  <Form> (66)
Free Base

>  <CAS> (66)
33419-42-0

>  <URL> (66)
http://www.selleckchem.com/products/Etopophos.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    4.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    6.0693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  1  0  0  0  0
 11 19  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (67)
67

>  <Formula> (67)
C28H28ClNO4S

>  <MolWeight> (67)
510.04422

>  <Cat> (67)
S1227

>  <Name> (67)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (67)
Raloxifene Hydrochloride, keoxifene

>  <Target> (67)
Estrogen/progestogen Receptor

>  <Form> (67)
Hydrochloride

>  <CAS> (67)
82640-04-8

>  <URL> (67)
http://www.selleckchem.com/products/Evista.html

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9165    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
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 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (68)
68

>  <Formula> (68)
C10H13FN5O7P

>  <MolWeight> (68)
365.2116842

>  <Cat> (68)
S1229

>  <Name> (68)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (68)
N/A 

>  <Target> (68)
DNA/RNA Synthesis

>  <Form> (68)
Phosphate

>  <CAS> (68)
75607-67-9

>  <URL> (68)
http://www.selleckchem.com/products/Fludara.html

$$$$
Topotecan.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (69)
69

>  <Formula> (69)
C23H24ClN3O5

>  <MolWeight> (69)
457.90676

>  <Cat> (69)
S1231

>  <Name> (69)
Topotecan HCl

>  <Synonyms> (69)
Hycamtin, NSC 609699

>  <Target> (69)
Topoisomerase 

>  <Form> (69)
Hydrochloride

>  <CAS> (69)
119413-54-6

>  <URL> (69)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (70)
70

>  <Formula> (70)
C19H26O3

>  <MolWeight> (70)
302.40794

>  <Cat> (70)
S1233

>  <Name> (70)
2-Methoxyestradiol

>  <Synonyms> (70)
2-ME2

>  <Target> (70)
HIF

>  <Form> (70)
Free Base

>  <CAS> (70)
362-07-2

>  <URL> (70)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (71)
71

>  <Formula> (71)
C6H6N6O2

>  <MolWeight> (71)
194.15084

>  <Cat> (71)
S1237

>  <Name> (71)
Temozolomide

>  <Synonyms> (71)
Methazolastone, Temodar, Temodal

>  <Target> (71)
DNA/RNA Synthesis

>  <Form> (71)
Free Base

>  <CAS> (71)
85622-93-1

>  <URL> (71)
http://www.selleckchem.com/products/Methazolastone.html

$$$$
Agomelatine.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (72)
72

>  <Formula> (72)
C15H17NO2

>  <MolWeight> (72)
243.30098

>  <Cat> (72)
S1243

>  <Name> (72)
Agomelatine

>  <Synonyms> (72)
Valdoxan, Melitor, Thymanax

>  <Target> (72)
5-HT Receptor

>  <Form> (72)
Free Base

>  <CAS> (72)
138112-76-2

>  <URL> (72)
http://www.selleckchem.com/products/Agomelatine.html

$$$$
leflunomide.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.8404    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.4234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    6.5161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.8186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (73)
73

>  <Formula> (73)
C12H9F3N2O2

>  <MolWeight> (73)
270.2072696

>  <Cat> (73)
S1247

>  <Name> (73)
Leflunomide

>  <Synonyms> (73)
Arava

>  <Target> (73)
Dehydrogenase

>  <Form> (73)
Free Base

>  <CAS> (73)
75706-12-6

>  <URL> (73)
http://www.selleckchem.com/products/Leflunomide.html

$$$$
nepafenac.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
  7 11  1  0  0  0  0
  6 19  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C15H14N2O2

>  <MolWeight> (74)
254.28386

>  <Cat> (74)
S1255

>  <Name> (74)
Nepafenac

>  <Synonyms> (74)
Nevanac

>  <Target> (74)
COX

>  <Form> (74)
Free Base

>  <CAS> (74)
78281-72-8

>  <URL> (74)
http://www.selleckchem.com/products/Nepafenac.html

$$$$
Posaconazole.cdx
csChFnd80/10092410252D

 51 57  0  0  0  0  0  0  0  0999 V2000
    7.0814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (75)
75

>  <Formula> (75)
C37H42F2N8O4

>  <MolWeight> (75)
700.7773864

>  <Cat> (75)
S1257

>  <Name> (75)
Posaconazole

>  <Synonyms> (75)
SCH56592

>  <Target> (75)
P450 (e.g. CYP17)

>  <Form> (75)
Free Base

>  <CAS> (75)
171228-49-2

>  <URL> (75)
http://www.selleckchem.com/products/Posaconazole.html

$$$$
prasugrel.cdx
csChFnd80/10092410252D

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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C20H20FNO3S

>  <MolWeight> (76)
373.4411032

>  <Cat> (76)
S1258

>  <Name> (76)
Prasugrel (Effient)

>  <Synonyms> (76)
Effient, Efient, Prasita

>  <Target> (76)
P2 Receptor

>  <Form> (76)
Free Base

>  <CAS> (76)
150322-43-3

>  <URL> (76)
http://www.selleckchem.com/products/Prasugrel.html

$$$$
Ramelteon.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (77)
77

>  <Formula> (77)
C16H21NO2

>  <MolWeight> (77)
259.34344

>  <Cat> (77)
S1259

>  <Name> (77)
Ramelteon

>  <Synonyms> (77)
TAK-375

>  <Target> (77)
MT Receptor

>  <Form> (77)
Free Base

>  <CAS> (77)
196597-26-9

>  <URL> (77)
http://www.selleckchem.com/products/Ramelteon.html

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (78)
78

>  <Formula> (78)
C22H23ClF3N

>  <MolWeight> (78)
393.8729296

>  <Cat> (78)
S1260

>  <Name> (78)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Synonyms> (78)
Mimpara, Sensipar

>  <Target> (78)
CaSR

>  <Form> (78)
Hydrochloride

>  <CAS> (78)
364782-34-3

>  <URL> (78)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

$$$$
Celecoxib.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C17H14F3N3O2S

>  <MolWeight> (79)
381.3721696

>  <Cat> (79)
S1261

>  <Name> (79)
Celecoxib

>  <Synonyms> (79)
Celebrex, Celebra 

>  <Target> (79)
COX

>  <Form> (79)
Free Base

>  <CAS> (79)
169590-42-5

>  <URL> (79)
http://www.selleckchem.com/products/Celecoxib.html

$$$$
PLX-4032.cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (80)
80

>  <Formula> (80)
C23H18ClF2N3O3S

>  <MolWeight> (80)
489.9221264

>  <Cat> (80)
S1267

>  <Name> (80)
Vemurafenib (PLX4032, RG7204)

>  <Synonyms> (80)
RO5185426

>  <Target> (80)
Raf 

>  <Form> (80)
Free Base

>  <CAS> (80)
918504-65-1

>  <URL> (80)
http://www.selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/10092410252D

 31 36  0  0  0  0  0  0  0  0999 V2000
    4.6230    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (81)
81

>  <Formula> (81)
C28H28O3

>  <MolWeight> (81)
412.52012

>  <Cat> (81)
S1276

>  <Name> (81)
Adapalene

>  <Synonyms> (81)
Differin

>  <Target> (81)
Retinoid Receptor

>  <Form> (81)
Free Base

>  <CAS> (81)
106685-40-9

>  <URL> (81)
http://www.selleckchem.com/products/Adapalene.html

$$$$
Altretamine.cdx
csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (82)
82

>  <Formula> (82)
C9H18N6

>  <MolWeight> (82)
210.27942

>  <Cat> (82)
S1278

>  <Name> (82)
Altretamine (Hexalen)

>  <Synonyms> (82)
Hexalen

>  <Target> (82)
DNA alkylator

>  <Form> (82)
Free Base

>  <CAS> (82)
645-05-6

>  <URL> (82)
http://www.selleckchem.com/products/Altretamine.html

$$$$
Amisulpride.cdx
csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (83)
83

>  <Formula> (83)
C17H27N3O4S

>  <MolWeight> (83)
369.47898

>  <Cat> (83)
S1280

>  <Name> (83)
Amisulpride

>  <Synonyms> (83)
Solian

>  <Target> (83)
Dopamine Receptor

>  <Form> (83)
Free Base

>  <CAS> (83)
71675-85-9

>  <URL> (83)
http://www.selleckchem.com/products/Amisulpride.html

$$$$
Aniracetam.cdx
csChFnd80/10092410252D

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 15  8  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (84)
84

>  <Formula> (84)
C12H13NO3

>  <MolWeight> (84)
219.23652

>  <Cat> (84)
S1281

>  <Name> (84)
Aniracetam

>  <Synonyms> (84)
Draganon, Sarpul, Ampamet

>  <Target> (84)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (84)
Free Base

>  <CAS> (84)
72432-10-1

>  <URL> (84)
http://www.selleckchem.com/products/Aniracetam.html

$$$$
Asenapine maleate.cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
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 18  4  1  0  0  0  0
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 17 21  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (85)
85

>  <Formula> (85)
C21H20ClNO5

>  <MolWeight> (85)
401.8402

>  <Cat> (85)
S1283

>  <Name> (85)
Asenapine maleate

>  <Synonyms> (85)
Saphris

>  <Target> (85)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (85)
Maleate

>  <CAS> (85)
65576-45-6, 135883-08-8 (Maleic acid)

>  <URL> (85)
http://www.selleckchem.com/products/Asenapine.html

$$$$
Benazepril hydrochloride.cdx
csChFnd80/10092410252D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.2370    3.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (86)
86

>  <Formula> (86)
C24H29ClN2O5

>  <MolWeight> (86)
460.95046

>  <Cat> (86)
S1284

>  <Name> (86)
Benazepril hydrochloride

>  <Synonyms> (86)
Lotensin

>  <Target> (86)
RAAS

>  <Form> (86)
Hydrochloride

>  <CAS> (86)
86541-74-4

>  <URL> (86)
http://www.selleckchem.com/products/Benazepril-hydrochloride.html

$$$$
Budesonide.cdx
csChFnd80/10092410252D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C25H34O6

>  <MolWeight> (87)
430.53386

>  <Cat> (87)
S1286

>  <Name> (87)
Budesonide

>  <Synonyms> (87)
N/A

>  <Target> (87)
Glucocorticoid Receptor

>  <Form> (87)
Free Base

>  <CAS> (87)
51333-22-3

>  <URL> (87)
http://www.selleckchem.com/products/Budesonide.html

$$$$
Bumetanide.cdx
csChFnd80/10092410252D

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    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C17H20N2O5S

>  <MolWeight> (88)
364.4161

>  <Cat> (88)
S1287

>  <Name> (88)
Bumetanide

>  <Synonyms> (88)
Bumex

>  <Target> (88)
Others

>  <Form> (88)
Free Base

>  <CAS> (88)
28395-03-1

>  <URL> (88)
http://www.selleckchem.com/products/Bumetanide.html

$$$$
Carmofur.cdx
csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C11H16FN3O3

>  <MolWeight> (89)
257.2614432

>  <Cat> (89)
S1289

>  <Name> (89)
Carmofur

>  <Synonyms> (89)
HCFU

>  <Target> (89)
Antimetabolites

>  <Form> (89)
Free Base

>  <CAS> (89)
61422-45-5

>  <URL> (89)
http://www.selleckchem.com/products/Carmofur.html

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/10092410252D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.6727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6769    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6769    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9347    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1429    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7676    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2118    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (90)
90

>  <Formula> (90)
C21H27Cl3N2O3

>  <MolWeight> (90)
461.80968

>  <Cat> (90)
S1291

>  <Name> (90)
Cetirizine Dihydrochloride

>  <Synonyms> (90)
Zyrtec, Reactine

>  <Target> (90)
Histamine Receptor

>  <Form> (90)
Dihydrochloride

>  <CAS> (90)
83881-52-1

>  <URL> (90)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

$$$$
Cilnidipine.cdx
csChFnd80/10092410252D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2494    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8825    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2494    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (91)
91

>  <Formula> (91)
C27H28N2O7

>  <MolWeight> (91)
492.52042

>  <Cat> (91)
S1293

>  <Name> (91)
Cilnidipine

>  <Synonyms> (91)
FRC 8653 

>  <Target> (91)
Calcium Channel

>  <Form> (91)
Free Base

>  <CAS> (91)
132203-70-4

>  <URL> (91)
http://www.selleckchem.com/products/Cilnidipine.html

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (92)
92

>  <Formula> (92)
C18H20O2

>  <MolWeight> (92)
268.3502

>  <Cat> (92)
S1859

>  <Name> (92)
Diethylstilbestrol

>  <Synonyms> (92)
Stilbestrol

>  <Target> (92)
Estrogen/progestogen Receptor

>  <Form> (92)
Free Base

>  <CAS> (92)
56-53-1

>  <URL> (92)
http://www.selleckchem.com/products/Diethylstilbestrol(Stilbestrol).html

$$$$
Diltiazem HCl.cdx
csChFnd80/10092410252D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0318    7.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    7.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    5.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    4.7367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9591    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7477    5.9981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0533    3.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  2  0  0  0  0
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 29  1  1  0  0  0  0
M  END
>  <Mol_ID> (93)
93

>  <Formula> (93)
C22H27ClN2O4S

>  <MolWeight> (93)
450.97878

>  <Cat> (93)
S1865

>  <Name> (93)
Diltiazem HCl

>  <Synonyms> (93)
RG 83606 HCl

>  <Target> (93)
Calcium Channel 

>  <Form> (93)
Hydrochloride

>  <CAS> (93)
33286-22-5 

>  <URL> (93)
http://www.selleckchem.com/products/Diltiazem-HCl(Tiazac).html

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4618    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9843    4.0760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (94)
94

>  <Formula> (94)
C17H22ClNO

>  <MolWeight> (94)
291.81568

>  <Cat> (94)
S1866

>  <Name> (94)
Diphenhydramine HCl (Benadryl)

>  <Synonyms> (94)
Dimedrol

>  <Target> (94)
Histamine Receptor

>  <Form> (94)
Hydrochloride

>  <CAS> (94)
147-24-0 

>  <URL> (94)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (95)
95

>  <Formula> (95)
C21H24ClNO

>  <MolWeight> (95)
341.87436

>  <Cat> (95)
S1869

>  <Name> (95)
Dapoxetine hydrochloride (Priligy)

>  <Synonyms> (95)
Priligy, LY-210448 hydrochloride

>  <Target> (95)
5-HT Receptor

>  <Form> (95)
Hydrochloride

>  <CAS> (95)
129938-20-1

>  <URL> (95)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (96)
96

>  <Formula> (96)
C10H8Cl3N3O

>  <MolWeight> (96)
292.54902

>  <Cat> (96)
S3172

>  <Name> (96)
Anagrelide hydrochloride 

>  <Synonyms> (96)
N/A

>  <Target> (96)
PDE

>  <Form> (96)
Hydrochloride 

>  <CAS> (96)
58579-51-4

>  <URL> (96)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

$$$$
Antipyrine.cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.1449    1.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
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  5 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (97)
97

>  <Formula> (97)
C11H12N2O

>  <MolWeight> (97)
188.22578

>  <Cat> (97)
S3173

>  <Name> (97)
Antipyrine

>  <Synonyms> (97)
N/A 

>  <Target> (97)
COX

>  <Form> (97)
Free Base

>  <CAS> (97)
60-80-0

>  <URL> (97)
http://www.selleckchem.com/products/antipyrine.html

$$$$
Felodipine.cdx
csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 24  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (98)
98

>  <Formula> (98)
C18H19Cl2NO4

>  <MolWeight> (98)
384.25376

>  <Cat> (98)
S1885

>  <Name> (98)
Felodipine (Plendil)

>  <Synonyms> (98)
Renedil, Feloday 

>  <Target> (98)
NULL

>  <Form> (98)
Free Base

>  <CAS> (98)
72509-76-3

>  <URL> (98)
http://www.selleckchem.com/products/Felodipine(Plendil).html

$$$$
Deflazacort.cdx
csChFnd80/10092410252D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2778    8.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    7.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
  5 23  1  1  0  0  0
 14 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  2  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (99)
99

>  <Formula> (99)
C25H31NO6

>  <MolWeight> (99)
441.51674

>  <Cat> (99)
S1888

>  <Name> (99)
Deflazacort (Calcort)

>  <Synonyms> (99)
Cortax, Decortil, Deflanil

>  <Target> (99)
Glucocorticoid Receptor

>  <Form> (99)
Free Base

>  <CAS> (99)
14484-47-0

>  <URL> (99)
http://www.selleckchem.com/products/Deflazacor.html

$$$$
Nizatidine.cdx
csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    4.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3635    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    6.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    6.7948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    9.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   10.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6893   12.8570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6893    8.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    1.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (100)
100

>  <Formula> (100)
C12H21N5O2S2

>  <MolWeight> (100)
331.45744

>  <Cat> (100)
S1890

>  <Name> (100)
Nizatidine

>  <Synonyms> (100)
Axid

>  <Target> (100)
Histamine Receptor

>  <Form> (100)
Free Base

>  <CAS> (100)
76963-41-2

>  <URL> (100)
http://www.selleckchem.com/products/Nizatidine(Axid).html

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8329    2.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (101)
101

>  <Formula> (101)
C18H28ClNO2

>  <MolWeight> (101)
325.87342

>  <Cat> (101)
S2041

>  <Name> (101)
Dyclonine hydrochloride

>  <Synonyms> (101)
N/A

>  <Target> (101)
Sodium Channel

>  <Form> (101)
Hydrochloride

>  <CAS> (101)
536-43-6

>  <URL> (101)
http://www.selleckchem.com/products/dyclonine-hydrochloride.html

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3538    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (102)
102

>  <Formula> (102)
C10H14N2O4

>  <MolWeight> (102)
226.22916

>  <Cat> (102)
S1891

>  <Name> (102)
Carbidopa

>  <Synonyms> (102)
Lodosyn

>  <Target> (102)
Decarboxylase

>  <Form> (102)
Free Base

>  <CAS> (102)
28860-95-9

>  <URL> (102)
http://www.selleckchem.com/products/Carbidopa.html

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/10092410252D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    6.0411    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    6.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
  9 23  1  6  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
M  END
>  <Mol_ID> (103)
103

>  <Formula> (103)
C24H29N5O3

>  <MolWeight> (103)
435.51876

>  <Cat> (103)
S1894

>  <Name> (103)
Valsartan (Diovan)

>  <Synonyms> (103)
N/A 

>  <Target> (103)
RAAS

>  <Form> (103)
Free Base

>  <CAS> (103)
137862-53-4

>  <URL> (103)
http://www.selleckchem.com/products/Valsartan(Diovan).html

$$$$

csChFnd80/10092410252D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    4.8497    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 24  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (104)
104

>  <Formula> (104)
C24H40N8O4

>  <MolWeight> (104)
504.6256

>  <Cat> (104)
S1895

>  <Name> (104)
Dipyridamole (Persantine)

>  <Synonyms> (104)
Permole

>  <Target> (104)
PDE

>  <Form> (104)
Free Base

>  <CAS> (104)
58-32-2

>  <URL> (104)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/10092410252D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
CH4N2O2

>  <MolWeight> (105)
76.05466

>  <Cat> (105)
S1896

>  <Name> (105)
Hydroxyurea (Cytodrox)

>  <Synonyms> (105)
Hydrea, Biosupressin

>  <Target> (105)
DNA/RNA Synthesis

>  <Form> (105)
Free Base

>  <CAS> (105)
127-07-1

>  <URL> (105)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
IOSAT (potassium iodide).cdx
csChFnd80/10092410252D

  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
IK

>  <MolWeight> (106)
166.00277

>  <Cat> (106)
S1897

>  <Name> (106)
Potassium iodide

>  <Synonyms> (106)
N/A 

>  <Target> (106)
Others

>  <Form> (106)
Inorganic salt

>  <CAS> (106)
7681-11-0

>  <URL> (106)
http://www.selleckchem.com/products/Potassium-iodide.html

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2539    4.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0934    8.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 17 21  1  0  0  0  0
 13 22  1  1  0  0  0
 16 23  1  6  0  0  0
 10  9  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C17H21ClN2O2

>  <MolWeight> (107)
320.81384

>  <Cat> (107)
S1898

>  <Name> (107)
Tropisetron HCl

>  <Synonyms> (107)
Navoban

>  <Target> (107)
5-HT Receptor

>  <Form> (107)
Hydrochloride

>  <CAS> (107)
105826-92-4 

>  <URL> (107)
http://www.selleckchem.com/products/Tropisetron-hydrochloride.html

$$$$
Nicotinamide.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C6H6N2O

>  <MolWeight> (108)
122.12464

>  <Cat> (108)
S1899

>  <Name> (108)
Nicotinamide (Vitamin B3)

>  <Synonyms> (108)
Niacinamide

>  <Target> (108)
Sirtuin

>  <Form> (108)
Free Base

>  <CAS> (108)
98-92-0

>  <URL> (108)
http://www.selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
Vitamin B12.cdx
csChFnd80/10092410252D

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    3.6417   11.1555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8796   10.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   12.2166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   12.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6330   17.1265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6481   16.1242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2547   14.9370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5939   15.1971    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.8803   16.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530   16.2838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6008   17.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.5751   13.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9316   16.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0316   17.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2195    8.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9231   18.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   20.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9222   14.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2882   14.8716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C63H88CoN14O14P

>  <MolWeight> (109)
1355.365181

>  <Cat> (109)
S1902

>  <Name> (109)
Vitamin B12

>  <Synonyms> (109)
Cobalamin, vitamin B-12, Cyanocobalamin 

>  <Target> (109)
Vitamin

>  <Form> (109)
Free Base

>  <CAS> (109)
68-19-9

>  <URL> (109)
http://www.selleckchem.com/products/Vitamin-B12.html

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
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M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C14H10Cl2NNaO2

>  <MolWeight> (110)
318.13047

>  <Cat> (110)
S1903

>  <Name> (110)
Diclofenac Sodium

>  <Synonyms> (110)
GP 45840

>  <Target> (110)
COX

>  <Form> (110)
Sodium Salt 

>  <CAS> (110)
15307-79-6

>  <URL> (110)
http://www.selleckchem.com/products/Diclofenac-sodium.html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C6H9N3O3

>  <MolWeight> (111)
171.15396

>  <Cat> (111)
S1907

>  <Name> (111)
Metronidazole (Flagyl)

>  <Synonyms> (111)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (111)
DNA/RNA Synthesis

>  <Form> (111)
Free Base

>  <CAS> (111)
443-48-1

>  <URL> (111)
http://www.selleckchem.com/products/Metronidazole(Flagyl).html

$$$$
Flutamide .cdx
csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C11H11F3N2O3

>  <MolWeight> (112)
276.2118496

>  <Cat> (112)
S1908

>  <Name> (112)
Flutamide (Eulexin)

>  <Synonyms> (112)
Flutamin, Drogenil 

>  <Target> (112)
P450

>  <Form> (112)
Free Base

>  <CAS> (112)
13311-84-7

>  <URL> (112)
http://www.selleckchem.com/products/Flutamide(Eulexin).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C24H25FNNaO4

>  <MolWeight> (113)
433.4477732

>  <Cat> (113)
S1909

>  <Name> (113)
Fluvastatin sodium (Lescol)

>  <Synonyms> (113)
Vastin

>  <Target> (113)
HMG-CoA Reductase

>  <Form> (113)
Sodium

>  <CAS> (113)
93957-55-2

>  <URL> (113)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C10H11N3O3S

>  <MolWeight> (114)
253.27764

>  <Cat> (114)
S1915

>  <Name> (114)
Sulfamethoxazole

>  <Synonyms> (114)
Gantanol

>  <Target> (114)
Antifection

>  <Form> (114)
Free Base

>  <CAS> (114)
723-46-6

>  <URL> (114)
http://www.selleckchem.com/products/Sulfamethoxazole.html

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C11H13N3O3S

>  <MolWeight> (115)
267.30422

>  <Cat> (115)
S1916

>  <Name> (115)
Sulfisoxazole

>  <Synonyms> (115)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (115)
Antifection

>  <Form> (115)
Free Base

>  <CAS> (115)
127-69-5

>  <URL> (115)
http://www.selleckchem.com/products/Sulfisoxazole.html

$$$$

csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -3.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -11.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C25H30ClN3

>  <MolWeight> (116)
407.9788

>  <Cat> (116)
S1917

>  <Name> (116)
Crystal violet 

>  <Synonyms> (116)
Gentian violet, Hexamethyl pararosaniline chloride 

>  <Target> (116)
Others

>  <Form> (116)
quaternary-N chloride salt

>  <CAS> (116)
548-62-9

>  <URL> (116)
http://www.selleckchem.com/products/Crystal-violet.html

$$$$
HALDOL (haloperidol).cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    1.3523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C21H23ClFNO2

>  <MolWeight> (117)
375.8642232

>  <Cat> (117)
S1920

>  <Name> (117)
Haloperidol (Haldol)

>  <Synonyms> (117)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (117)
Dopamine Receptor

>  <Form> (117)
Free Base

>  <CAS> (117)
52-86-8

>  <URL> (117)
http://www.selleckchem.com/products/Haloperidol(Haldol).html

$$$$
HEDULIN (phenindione).cdx
csChFnd80/10092410252D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C15H10O2

>  <MolWeight> (118)
222.2387

>  <Cat> (118)
S1921

>  <Name> (118)
Phenindione (Rectadione)

>  <Synonyms> (118)
Dindevan, Rectadione

>  <Target> (118)
Vitamin

>  <Form> (118)
Free Base

>  <CAS> (118)
30655

>  <URL> (118)
http://www.selleckchem.com/products/Phenindione(Rectadione).html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C21H27FO6

>  <MolWeight> (119)
394.4338832

>  <Cat> (119)
S1933

>  <Name> (119)
Triamcinolone (Aristocort)

>  <Synonyms> (119)
N/A

>  <Target> (119)
Glucocorticoid Receptor

>  <Form> (119)
Free Base

>  <CAS> (119)
124-94-7

>  <URL> (119)
http://www.selleckchem.com/products/Triamcinolone(Aristocort).html

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/10092410252D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   10.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630    8.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    9.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C30H24N4O8

>  <MolWeight> (120)
568.53356

>  <Cat> (120)
S3057

>  <Name> (120)
Azilsartan Medoxomil (TAK-491)

>  <Synonyms> (120)
N/A

>  <Target> (120)
RAAS

>  <Form> (120)
Free Base

>  <CAS> (120)
863031-21-4

>  <URL> (120)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Medetomidine hcl.cdx
csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    4.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1318    1.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C13H17ClN2

>  <MolWeight> (121)
236.74048

>  <Cat> (121)
S3060

>  <Name> (121)
Medetomidine HCl

>  <Synonyms> (121)
N/A

>  <Target> (121)
Adrenergic Receptor

>  <Form> (121)
HCl

>  <CAS> (121)
86347-15-1

>  <URL> (121)
http://www.selleckchem.com/products/medetomidine-hcl.html

$$$$
Prucalopride.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   11.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    6.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    8.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    6.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   12.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2306    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   10.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6341    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  2  0  0  0  0
 10  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21  9  1  0  0  0  0
  9 16  1  0  0  0  0
 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C18H26ClN3O3

>  <MolWeight> (122)
367.87034

>  <Cat> (122)
S2875

>  <Name> (122)
Prucalopride

>  <Synonyms> (122)
N/A

>  <Target> (122)
5-HT Receptor

>  <Form> (122)
Free Base

>  <CAS> (122)
179474-81-8

>  <URL> (122)
http://www.selleckchem.com/products/prucalopride.html

$$$$
Cilostazol.cdx
csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5863    5.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C20H27N5O2

>  <MolWeight> (123)
369.46068

>  <Cat> (123)
S1294

>  <Name> (123)
Cilostazol

>  <Synonyms> (123)
Pletal

>  <Target> (123)
PDE

>  <Form> (123)
Free Base

>  <CAS> (123)
73963-72-1

>  <URL> (123)
http://www.selleckchem.com/products/Cilostazol.html

$$$$
Floxuridine.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
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  3  9  1  6  0  0  0
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 10 11  2  0  0  0  0
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 14  6  1  0  0  0  0
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M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C9H11FN2O5

>  <MolWeight> (124)
246.1924432

>  <Cat> (124)
S1299

>  <Name> (124)
Floxuridine

>  <Synonyms> (124)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (124)
DNA/RNA Synthesis

>  <Form> (124)
Free Base

>  <CAS> (124)
50-91-9

>  <URL> (124)
http://www.selleckchem.com/products/Floxuridine.html

$$$$
Ftorafur.cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
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  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C8H9FN2O3

>  <MolWeight> (125)
200.1670632

>  <Cat> (125)
S1300

>  <Name> (125)
Tegafur (FT-207, NSC 148958)

>  <Synonyms> (125)
N/A

>  <Target> (125)
DNA/RNA Synthesis

>  <Form> (125)
Free Base

>  <CAS> (125)
17902-23-7

>  <URL> (125)
http://www.selleckchem.com/products/Ftorafur.html

$$$$
Ifosfamide.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C7H15Cl2N2O2P

>  <MolWeight> (126)
261.085961

>  <Cat> (126)
S1302

>  <Name> (126)
Ifosfamide

>  <Synonyms> (126)
Mitoxana, Ifex

>  <Target> (126)
DNA/RNA Synthesis

>  <Form> (126)
Free Base

>  <CAS> (126)
3778-73-2

>  <URL> (126)
http://www.selleckchem.com/products/Ifosfamide.html

$$$$
Megestrol Acetate.cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  7 19  1  0  0  0  0
  5 20  1  1  0  0  0
 10 21  1  6  0  0  0
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 11 23  1  6  0  0  0
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 17 25  1  1  0  0  0
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 25 27  2  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C24H32O4

>  <MolWeight> (127)
384.50848

>  <Cat> (127)
S1304

>  <Name> (127)
Megestrol Acetate

>  <Synonyms> (127)
Megace, Megace ES

>  <Target> (127)
Androgen Receptor

>  <Form> (127)
Free Base

>  <CAS> (127)
595-33-5

>  <URL> (127)
http://www.selleckchem.com/products/Megestrol-Acetate.html

$$$$
Mercaptopurine.cdx
csChFnd80/10092410252D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C5H4N4S

>  <MolWeight> (128)
152.17706

>  <Cat> (128)
S1305

>  <Name> (128)
Mercaptopurine (6-MP)

>  <Synonyms> (128)
N/A

>  <Target> (128)
DNA/RNA Synthesis 

>  <Form> (128)
Free Base

>  <CAS> (128)
50-44-2

>  <URL> (128)
http://www.selleckchem.com/products/Mercaptopurine.html

$$$$
Costunolide.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C15H20O2

>  <MolWeight> (129)
232.3181

>  <Cat> (129)
S1319

>  <Name> (129)
Costunolide

>  <Synonyms> (129)
N/A

>  <Target> (129)
Telomerase

>  <Form> (129)
Free Base

>  <CAS> (129)
553-21-9

>  <URL> (129)
http://www.selleckchem.com/products/Costunolide.html

$$$$
Dexamethasone.cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 14 21  1  1  0  0  0
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 11 25  1  6  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C22H29FO5

>  <MolWeight> (130)
392.4610632

>  <Cat> (130)
S1322

>  <Name> (130)
Dexamethasone

>  <Synonyms> (130)
Decadron

>  <Target> (130)
IL Receptor

>  <Form> (130)
Free Base

>  <CAS> (130)
18296

>  <URL> (130)
http://www.selleckchem.com/products/Dexamethasone.html

$$$$
Doxazosin mesylate.cdx
csChFnd80/10092410252D

 38 41  0  0  0  0  0  0  0  0999 V2000
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 10  1  1  0  0  0  0
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 29 23  1  0  0  0  0
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M  END
>  <Mol_ID> (131)
131

>  <Formula> (131)
C24H29N5O8S

>  <MolWeight> (131)
547.58076

>  <Cat> (131)
S1324

>  <Name> (131)
Doxazosin mesylate

>  <Synonyms> (131)
Cardura, Carduran 

>  <Target> (131)
Adrenergic Receptor

>  <Form> (131)
Mesylate

>  <CAS> (131)
77883-43-3

>  <URL> (131)
http://www.selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Etodolac.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C17H21NO3

>  <MolWeight> (132)
287.35354

>  <Cat> (132)
S1328

>  <Name> (132)
Etodolac (Lodine)

>  <Synonyms> (132)
Lodine, Lodine XL

>  <Target> (132)
COX
COX

>  <Form> (132)
Free Base

>  <CAS> (132)
41340-25-4

>  <URL> (132)
http://www.selleckchem.com/products/Etodolac.html

$$$$
Fluconazole.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (133)
133

>  <Formula> (133)
C13H12F2N6O

>  <MolWeight> (133)
306.2707864

>  <Cat> (133)
S1331

>  <Name> (133)
Fluconazole

>  <Synonyms> (133)
UK 49858

>  <Target> (133)
P450 (e.g. CYP17)

>  <Form> (133)
Free Base

>  <CAS> (133)
86386-73-4

>  <URL> (133)
http://www.selleckchem.com/products/Fluconazole.html

$$$$
Flumazenil.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    6.7000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106    5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    6.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    5.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7866    6.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    4.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3927    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958    3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (134)
134

>  <Formula> (134)
C15H14FN3O3

>  <MolWeight> (134)
303.2883632

>  <Cat> (134)
S1332

>  <Name> (134)
Flumazenil

>  <Synonyms> (134)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (134)
GABA Receptor

>  <Form> (134)
Free Base

>  <CAS> (134)
78755-81-4

>  <URL> (134)
http://www.selleckchem.com/products/Flumazenil.html

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232    2.7708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (135)
135

>  <Formula> (135)
C17H19ClF3NO

>  <MolWeight> (135)
345.7870696

>  <Cat> (135)
S1333

>  <Name> (135)
Fluoxetine  HCl

>  <Synonyms> (135)
Prozac, Sarafem

>  <Target> (135)
5-HT Receptor

>  <Form> (135)
Hydrochloride

>  <CAS> (135)
56296-78-7

>  <URL> (135)
http://www.selleckchem.com/products/Fluoxetine-hydrochloride.html

$$$$
Flupirtine maleate.cdx
csChFnd80/10092410252D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968    4.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8902    3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2425    4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5279    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2359    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5882    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781    2.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505    4.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (136)
136

>  <Formula> (136)
C19H21FN4O6

>  <MolWeight> (136)
420.3916432

>  <Cat> (136)
S1334

>  <Name> (136)
Flupirtine maleate

>  <Synonyms> (136)
Katadolon

>  <Target> (136)
Antimetabolites

>  <Form> (136)
Maleate

>  <CAS> (136)
75507-68-5

>  <URL> (136)
http://www.selleckchem.com/products/Flupirtine-maleate.html

$$$$
Gatifloxacin.cdx
csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (137)
137

>  <Formula> (137)
C19H22FN3O4

>  <MolWeight> (137)
375.3940832

>  <Cat> (137)
S1340

>  <Name> (137)
Gatifloxacin

>  <Synonyms> (137)
AM-1155, CG5501, BMS-206584

>  <Target> (137)
Topoisomerase

>  <Form> (137)
Free Base

>  <CAS> (137)
112811-59-3

>  <URL> (137)
http://www.selleckchem.com/products/Gatifloxacin.html

$$$$
Genistein.cdx
csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C15H10O5

>  <MolWeight> (138)
270.2369

>  <Cat> (138)
S1342

>  <Name> (138)
Genistein

>  <Synonyms> (138)
N/A

>  <Target> (138)
Topoisomerase
EGFR

>  <Form> (138)
Free Base

>  <CAS> (138)
446-72-0

>  <URL> (138)
http://www.selleckchem.com/products/Genistein.html

$$$$
Glimepiride.cdx
csChFnd80/10092410252D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2191    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6397    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 12  1  0  0  0  0
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  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 22  1  0  0  0  0
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 30 31  1  0  0  0  0
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 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C24H34N4O5S

>  <MolWeight> (139)
490.61556

>  <Cat> (139)
S1344

>  <Name> (139)
Glimepiride

>  <Synonyms> (139)
Amaryl, Glista OD

>  <Target> (139)
DPP-4

>  <Form> (139)
Free Base

>  <CAS> (139)
93479-97-1

>  <URL> (139)
http://www.selleckchem.com/products/Glimepiride.html

$$$$
Lansoprazole.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5240    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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    7.9404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C16H14F3N3O2S

>  <MolWeight> (140)
369.3614696

>  <Cat> (140)
S1354

>  <Name> (140)
Lansoprazole

>  <Synonyms> (140)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (140)
Proton Pump

>  <Form> (140)
Free Base

>  <CAS> (140)
103577-45-3

>  <URL> (140)
http://www.selleckchem.com/products/Lansoprazole.html

$$$$
Levetiracetam.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
  1 12  2  0  0  0  0
M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C8H14N2O2

>  <MolWeight> (141)
170.20896

>  <Cat> (141)
S1356

>  <Name> (141)
Levetiracetam

>  <Synonyms> (141)
UCB-L059, SIB-S1

>  <Target> (141)
Calcium Channel

>  <Form> (141)
Free Base

>  <CAS> (141)
102767-28-2

>  <URL> (141)
http://www.selleckchem.com/products/Levetiracetam.html

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2701    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  9  1  0  0  0  0
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M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C22H23ClN2O2

>  <MolWeight> (142)
382.88322

>  <Cat> (142)
S1358

>  <Name> (142)
Loratadine

>  <Synonyms> (142)
Alavert, Claritin

>  <Target> (142)
Histamine Receptor

>  <Form> (142)
Free Base

>  <CAS> (142)
79794-75-5

>  <URL> (142)
http://www.selleckchem.com/products/Loratadine.html

$$$$
ON-01910.cdx
csChFnd80/10092410252D

 32 32  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C21H24NNaO8S

>  <MolWeight> (143)
473.47193

>  <Cat> (143)
S1362

>  <Name> (143)
Rigosertib (ON-01910)

>  <Synonyms> (143)
ON-01910

>  <Target> (143)
PLK

>  <Form> (143)
Sodium Salt

>  <CAS> (143)
1225497-78-8

>  <URL> (143)
http://www.selleckchem.com/products/ON-01910.html

$$$$
Amonafide.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (144)
144

>  <Formula> (144)
C16H17N3O2

>  <MolWeight> (144)
283.32508

>  <Cat> (144)
S1367

>  <Name> (144)
Amonafide

>  <Synonyms> (144)
AS1413, Xanafide, Quinamed

>  <Target> (144)
Topoisomerase

>  <Form> (144)
Free Base

>  <CAS> (144)
69408-81-7

>  <URL> (144)
http://www.selleckchem.com/products/Amonafide.html

$$$$
Acitretin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C21H26O3

>  <MolWeight> (145)
326.42934

>  <Cat> (145)
S1368

>  <Name> (145)
Acitretin

>  <Synonyms> (145)
Etretin, RO 10-1670

>  <Target> (145)
Retinoid Receptor

>  <Form> (145)
Free Base

>  <CAS> (145)
55079-83-9

>  <URL> (145)
http://www.selleckchem.com/products/Acitretin.html

$$$$
Gestodene.cdx
csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C21H26O2

>  <MolWeight> (146)
310.42994

>  <Cat> (146)
S1376

>  <Name> (146)
Gestodene

>  <Synonyms> (146)
N/A

>  <Target> (146)
Estrogen/progestogen Receptor

>  <Form> (146)
Free Base

>  <CAS> (146)
60282-87-3

>  <URL> (146)
http://www.selleckchem.com/products/Gestodene.html

$$$$
Drospirenone.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (147)
147

>  <Formula> (147)
C24H30O3

>  <MolWeight> (147)
366.4932

>  <Cat> (147)
S1377

>  <Name> (147)
Drospirenone

>  <Synonyms> (147)
Angeliq

>  <Target> (147)
Estrogen/progestogen Receptor

>  <Form> (147)
Free Base

>  <CAS> (147)
67392-87-4

>  <URL> (147)
http://www.selleckchem.com/products/Drospirenone.html

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/10092410252D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 22 17  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 16 32  1  1  0  0  0
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 33 34  1  0  0  0  0
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 36 37  1  0  0  0  0
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 45 46  2  0  0  0  0
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M  END
>  <Mol_ID> (148)
148

>  <Formula> (148)
C37H48N4O5

>  <MolWeight> (148)
628.80082

>  <Cat> (148)
S1380

>  <Name> (148)
Lopinavir (ABT-378)

>  <Synonyms> (148)
ABT-378

>  <Target> (148)
HIV Protease

>  <Form> (148)
Free Base

>  <CAS> (148)
192725-17-0

>  <URL> (148)
http://www.selleckchem.com/products/Lopinavir.html

$$$$
Meropenem.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6554    6.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0603    4.8157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  2  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
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M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C17H25N3O5S

>  <MolWeight> (149)
383.4625

>  <Cat> (149)
S1381

>  <Name> (149)
Meropenem

>  <Synonyms> (149)
SM 7338

>  <Target> (149)
Antifection

>  <Form> (149)
Free Base

>  <CAS> (149)
96036-03-2

>  <URL> (149)
http://www.selleckchem.com/products/Meropenem.html

$$$$
Mianserin hydrochloride.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (150)
150

>  <Formula> (150)
C18H21ClN2

>  <MolWeight> (150)
300.82574

>  <Cat> (150)
S1382

>  <Name> (150)
Mianserin HCl

>  <Synonyms> (150)
ORG GB-94 HCl

>  <Target> (150)
Histamine Receptor(HT receptor)

>  <Form> (150)
Hydrochloride

>  <CAS> (150)
21535-47-7

>  <URL> (150)
http://www.selleckchem.com/products/Mianserin-hydrochloride.html

$$$$
Mosapride citrate.cdx
csChFnd80/10092410252D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    1.2082    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413   10.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 10  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
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 38 40  1  0  0  0  0
 31 41  2  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (151)
151

>  <Formula> (151)
C27H33ClFN3O10

>  <MolWeight> (151)
614.0164232

>  <Cat> (151)
S1385

>  <Name> (151)
Mosapride citrate

>  <Synonyms> (151)
TAK-370, AS-4370, Gasmot

>  <Target> (151)
5-HT Receptor

>  <Form> (151)
Citrate

>  <CAS> (151)
112885-42-4

>  <URL> (151)
http://www.selleckchem.com/products/Mosapride-citrate.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/10092410252D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4878    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9930    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5048    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
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  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (152)
152

>  <Formula> (152)
C21H25N5O8S2

>  <MolWeight> (152)
539.5819

>  <Cat> (152)
S1386

>  <Name> (152)
Nafamostat mesylate

>  <Synonyms> (152)
Futhan, FUT-175

>  <Target> (152)
Proteasome

>  <Form> (152)
Dimesylate

>  <CAS> (152)
82956-11-4

>  <URL> (152)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Naftopidil.cdx
csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7470    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 21 15  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (153)
153

>  <Formula> (153)
C24H30Cl2N2O3

>  <MolWeight> (153)
465.4126

>  <Cat> (153)
S1387

>  <Name> (153)
Naftopidil Dihydrochloride

>  <Synonyms> (153)
Flivas, KT-611, Avishot 

>  <Target> (153)
Adrenergic Receptor

>  <Form> (153)
Dihydrochloride

>  <CAS> (153)
57149-08-3

>  <URL> (153)
http://www.selleckchem.com/products/Naftopidil-Dihydrochloride.html

$$$$
Omeprazole.cdx
csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4836    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
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 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (154)
154

>  <Formula> (154)
C17H19N3O3S

>  <MolWeight> (154)
345.41606

>  <Cat> (154)
S1389

>  <Name> (154)
Omeprazole (Prilosec)

>  <Synonyms> (154)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (154)
Proton Pump, ATPase

>  <Form> (154)
Free Base

>  <CAS> (154)
73590-58-6

>  <URL> (154)
http://www.selleckchem.com/products/Omeprazole.html

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 13 20  2  0  0  0  0
  7 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (155)
155

>  <Formula> (155)
C18H20ClN3O

>  <MolWeight> (155)
329.8239

>  <Cat> (155)
S1390

>  <Name> (155)
Ondansetron hydrochloride (Zofran)

>  <Synonyms> (155)
Ondemet, Emeset, Emetron

>  <Target> (155)
5-HT Receptor

>  <Form> (155)
Hydrochloride

>  <CAS> (155)
99614-01-4

>  <URL> (155)
http://www.selleckchem.com/products/Ondansetron-hydrochloride.html

$$$$
Pizotifen malate.cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 20 15  1  0  0  0  0
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 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (156)
156

>  <Formula> (156)
C23H27NO5S

>  <MolWeight> (156)
429.52918

>  <Cat> (156)
S1394

>  <Name> (156)
Pizotifen malate

>  <Synonyms> (156)
BC-105

>  <Target> (156)
5-HT Receptor

>  <Form> (156)
Malate

>  <CAS> (156)
1201595

>  <URL> (156)
http://www.selleckchem.com/products/Pizotifen-malate.html

$$$$
resveratrol.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C14H12O3

>  <MolWeight> (157)
228.24328

>  <Cat> (157)
S1396

>  <Name> (157)
Resveratrol

>  <Synonyms> (157)
N/A

>  <Target> (157)
Sirtuin

>  <Form> (157)
Free Base

>  <CAS> (157)
501-36-0

>  <URL> (157)
http://www.selleckchem.com/products/Resveratrol.html

$$$$
Rocuronium bromide.cdx
csChFnd80/10092410252D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2448    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4579    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    7.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555    9.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    7.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5368    6.5177    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  1  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
  5 22  1  1  0  0  0
  1 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 28 23  1  0  0  0  0
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 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 39 18  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (158)
158

>  <Formula> (158)
C32H53BrN2O4

>  <MolWeight> (158)
609.67822

>  <Cat> (158)
S1397

>  <Name> (158)
Rocuronium bromide

>  <Synonyms> (158)
Zemuron, Esmeron

>  <Target> (158)
AChR

>  <Form> (158)
Bromide

>  <CAS> (158)
119302-91-9

>  <URL> (158)
http://www.selleckchem.com/products/Rocuronium-bromide.html

$$$$

csChFnd80/10092410252D

 43 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (159)
159

>  <Formula> (159)
C23H34N5O14P

>  <MolWeight> (159)
635.514921

>  <Cat> (159)
S1400

>  <Name> (159)
Tenofovir Disoproxil Fumarate

>  <Synonyms> (159)
Viread

>  <Target> (159)
Reverse Transcriptase

>  <Form> (159)
Fumarate

>  <CAS> (159)
202138-50-9

>  <URL> (159)
http://www.selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
Tenofovir(PMPA).cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C9H14N5O4P

>  <MolWeight> (160)
287.212321

>  <Cat> (160)
S1401

>  <Name> (160)
Tenofovir (Viread)

>  <Synonyms> (160)
Viread

>  <Target> (160)
Reverse Transcriptase

>  <Form> (160)
Free Base

>  <CAS> (160)
147127-20-6

>  <URL> (160)
http://www.selleckchem.com/products/Tenofovir.html

$$$$
Tigecycline.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (161)
161

>  <Formula> (161)
C29H39N5O8

>  <MolWeight> (161)
585.64866

>  <Cat> (161)
S1403

>  <Name> (161)
Tigecycline

>  <Synonyms> (161)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (161)
Antifection

>  <Form> (161)
Free Base

>  <CAS> (161)
220620-09-7

>  <URL> (161)
http://www.selleckchem.com/products/Tigecycline.html

$$$$
Vecuronium Bromide.cdx
csChFnd80/10092410252D

 45 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (162)
162

>  <Formula> (162)
C34H57BrN2O4

>  <MolWeight> (162)
637.73138

>  <Cat> (162)
S1405

>  <Name> (162)
Vecuronium Bromide

>  <Synonyms> (162)
Norcuron, Org NC 45

>  <Target> (162)
AChR

>  <Form> (162)
Bromide

>  <CAS> (162)
50700-72-6

>  <URL> (162)
http://www.selleckchem.com/products/Vecuronium-Bromide.html#

$$$$
bimatoprost.cdx
csChFnd80/10092410252D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (163)
163

>  <Formula> (163)
C25H37NO4

>  <MolWeight> (163)
415.56558

>  <Cat> (163)
S1407

>  <Name> (163)
Bimatoprost

>  <Synonyms> (163)
Lumigan

>  <Target> (163)
Immunology & Inflammation related

>  <Form> (163)
Free Base

>  <CAS> (163)
155206-00-1

>  <URL> (163)
http://www.selleckchem.com/products/Bimatoprost.html

$$$$
Linezolid.cdx
csChFnd80/10092410252D

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    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    5.3661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7819    6.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    7.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795    6.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9747    6.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6722    7.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6722    5.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (164)
164

>  <Formula> (164)
C16H20FN3O4

>  <MolWeight> (164)
337.3461032

>  <Cat> (164)
S1408

>  <Name> (164)
Linezolid (Zyvox)

>  <Synonyms> (164)
Zyvoxid, Zyvoxam

>  <Target> (164)
Antifection

>  <Form> (164)
Free Base

>  <CAS> (164)
165800-03-3

>  <URL> (164)
http://www.selleckchem.com/products/Linezolid(Zyvox).html

$$$$
Alfuzosin HCl.cdx
csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4207    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.4472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.2545    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4786    1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0903    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4884    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9901    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9021    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (165)
165

>  <Formula> (165)
C19H28ClN5O4

>  <MolWeight> (165)
425.90972

>  <Cat> (165)
S1409

>  <Name> (165)
Alfuzosin hydrochloride (Uroxatral)

>  <Synonyms> (165)
Uroxatral

>  <Target> (165)
Adrenergic Receptor

>  <Form> (165)
Hydrochloride

>  <CAS> (165)
81403-68-1

>  <URL> (165)
http://www.selleckchem.com/products/Alfuzosin-hydrochloride.html

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    4.1665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    5.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (166)
166

>  <Formula> (166)
C16H18ClNO6S2

>  <MolWeight> (166)
419.90022

>  <Cat> (166)
S1415

>  <Name> (166)
Clopidogrel (Plavix)

>  <Synonyms> (166)
Iscover 

>  <Target> (166)
P2 Receptor

>  <Form> (166)
Sulfate

>  <CAS> (166)
120202-66-6

>  <URL> (166)
http://www.selleckchem.com/products/Clopidogrel-bisulfate.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/10092410252D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (167)
167

>  <Formula> (167)
C5H10ClNO3

>  <MolWeight> (167)
167.5908

>  <Cat> (167)
S2553

>  <Name> (167)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (167)
Levulan, ALA

>  <Target> (167)
Others

>  <Form> (167)
Hydrochloride

>  <CAS> (167)
1297222

>  <URL> (167)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/10092410252D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (168)
168

>  <Formula> (168)
C24H35Cl2N3O4

>  <MolWeight> (168)
500.4584

>  <Cat> (168)
S1425

>  <Name> (168)
Ranolazine dihydrochloride

>  <Synonyms> (168)
RS 43285-193, RS-43285, Ranexa, renolazine 

>  <Target> (168)
Calcium Channel

>  <Form> (168)
Dihydrochloride

>  <CAS> (168)
95635-56-6

>  <URL> (168)
http://www.selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Repaglinide.cdx
csChFnd80/10092410252D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2448    7.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549    8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5402    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C27H36N2O4

>  <MolWeight> (169)
452.58574

>  <Cat> (169)
S1426

>  <Name> (169)
Repaglinide

>  <Synonyms> (169)
Prandin, GlucoNorm, NovoNorm

>  <Target> (169)
Potassium Channel

>  <Form> (169)
Free Base

>  <CAS> (169)
135062-02-1

>  <URL> (169)
http://www.selleckchem.com/products/Repaglinide.html

$$$$
Rolipram.cdx
csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    4.8413    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3810    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660    4.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043    6.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    8.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 12 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C16H21NO3

>  <MolWeight> (170)
275.34284

>  <Cat> (170)
S1430

>  <Name> (170)
Rolipram

>  <Synonyms> (170)
N/A

>  <Target> (170)
PDE

>  <Form> (170)
Free Base

>  <CAS> (170)
61413-54-5

>  <URL> (170)
http://www.selleckchem.com/products/Rolipram.html

$$$$
Sildenafil citrate.cdx
csChFnd80/10092410252D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    7.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.5995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   11.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    7.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    7.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0662   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   11.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   12.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   11.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   14.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   10.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2206   11.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   12.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288   13.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    8.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    8.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246    7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0163    2.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    4.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    5.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    4.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
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  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
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 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C28H38N6O11S

>  <MolWeight> (171)
666.69992

>  <Cat> (171)
S1431

>  <Name> (171)
Sildenafil citrate

>  <Synonyms> (171)
Viagra, Revatio 

>  <Target> (171)
PDE

>  <Form> (171)
Citrate

>  <CAS> (171)
171599-83-0

>  <URL> (171)
http://www.selleckchem.com/products/Sildenafil-citrate.html

$$$$

csChFnd80/10092410252D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6498   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -6.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -9.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450   -7.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -5.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2213   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6539   -3.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7171   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2250   -7.2287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -6.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8001   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9770   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1894   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6143   -7.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -9.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7645   -5.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C18H27N3O6S

>  <MolWeight> (172)
413.48848

>  <Cat> (172)
S1432

>  <Name> (172)
Sumatriptan succinate

>  <Synonyms> (172)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (172)
5-HT Receptor

>  <Form> (172)
Succinate

>  <CAS> (172)
103628-48-4

>  <URL> (172)
http://www.selleckchem.com/products/Sumatriptan-succinate.html

$$$$
Topiramate.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8480    3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C12H21NO8S

>  <MolWeight> (173)
339.36204

>  <Cat> (173)
S1438

>  <Name> (173)
Topiramate

>  <Synonyms> (173)
Topamax

>  <Target> (173)
Carbonic Anhydrase

>  <Form> (173)
Free Base

>  <CAS> (173)
97240-79-4

>  <URL> (173)
http://www.selleckchem.com/products/Topiramate.html

$$$$
Tranilast.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    6.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6122    6.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C18H17NO5

>  <MolWeight> (174)
327.33128

>  <Cat> (174)
S1439

>  <Name> (174)
Tranilast (SB 252218)

>  <Synonyms> (174)
Rizaben, MK 341, Tranpro

>  <Target> (174)
Immunology & Inflammation related

>  <Form> (174)
Free Base

>  <CAS> (174)
53902-12-8
53902-12-8

>  <URL> (174)
http://www.selleckchem.com/products/Tranilast.html

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4322    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C17H28ClNO2

>  <MolWeight> (175)
313.86272

>  <Cat> (175)
S1441

>  <Name> (175)
Venlafaxine HCl

>  <Synonyms> (175)
Effexor, Efexor 

>  <Target> (175)
5-HT Receptor

>  <Form> (175)
Hydrochloride

>  <CAS> (175)
99300-78-4

>  <URL> (175)
http://www.selleckchem.com/products/Venlafaxine-hydrochloride.html

$$$$
Voriconazole.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2281    8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
C16H14F3N5O

>  <MolWeight> (176)
349.3104696

>  <Cat> (176)
S1442

>  <Name> (176)
Voriconazole

>  <Synonyms> (176)
Vfend

>  <Target> (176)
P450

>  <Form> (176)
Free Base

>  <CAS> (176)
137234-62-9

>  <URL> (176)
http://www.selleckchem.com/products/Voriconazole.html

$$$$
Zileuton.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C11H12N2O2S

>  <MolWeight> (177)
236.29018

>  <Cat> (177)
S1443

>  <Name> (177)
Zileuton

>  <Synonyms> (177)
ZYFLO

>  <Target> (177)
Lipoxygenase

>  <Form> (177)
Free Base

>  <CAS> (177)
111406-87-2

>  <URL> (177)
http://www.selleckchem.com/products/Zileuton.html

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    6.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2521    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    7.2015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C21H22Cl2N4OS

>  <MolWeight> (178)
449.39658

>  <Cat> (178)
S1444

>  <Name> (178)
Ziprasidone hydrochloride

>  <Synonyms> (178)
Geodon, Zeldox

>  <Target> (178)
5-HT Receptor,Dopamine Receptor

>  <Form> (178)
Hydrochloride

>  <CAS> (178)
122883-93-6

>  <URL> (178)
http://www.selleckchem.com/products/Ziprasidone-hydrochloride.html

$$$$
Zonisamide.cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C8H8N2O3S

>  <MolWeight> (179)
212.22572

>  <Cat> (179)
S1445

>  <Name> (179)
Zonisamide

>  <Synonyms> (179)
Zonegran

>  <Target> (179)
Sodium Channel

>  <Form> (179)
Free Base

>  <CAS> (179)
68291-97-4

>  <URL> (179)
http://www.selleckchem.com/products/Zonisamide.html

$$$$
Tipifarnib.cdx
csChFnd80/10092410252D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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 10 16  2  0  0  0  0
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 20 10  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 15 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C27H22Cl2N4O

>  <MolWeight> (180)
489.39578

>  <Cat> (180)
S1453

>  <Name> (180)
Tipifarnib (Zarnestra)

>  <Synonyms> (180)
R115777

>  <Target> (180)
Farnesyltransferase, Ras

>  <Form> (180)
Free Base

>  <CAS> (180)
192185-72-1

>  <URL> (180)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

$$$$
untitled.cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C19H16N6O4S

>  <MolWeight> (181)
424.43314

>  <Cat> (181)
S1456

>  <Name> (181)
Zibotentan (ZD4054)

>  <Synonyms> (181)
N/A

>  <Target> (181)
ETA Receptor

>  <Form> (181)
Free Base

>  <CAS> (181)
186497-07-4

>  <URL> (181)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

$$$$
FG-4592.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (182)
182

>  <Formula> (182)
C19H16N2O5

>  <MolWeight> (182)
352.34074

>  <Cat> (182)
S1007

>  <Name> (182)
Roxadustat (FG-4592)

>  <Synonyms> (182)
N/A 

>  <Target> (182)
HIF

>  <Form> (182)
Free Base

>  <CAS> (182)
808118-40-3

>  <URL> (182)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Doxercalciferol.cdx
csChFnd80/10092410252D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (183)
183

>  <Formula> (183)
C28H44O2

>  <MolWeight> (183)
412.64776

>  <Cat> (183)
S1467

>  <Name> (183)
Doxercalciferol (Hectorol)

>  <Synonyms> (183)
Hectorol

>  <Target> (183)
Vitamin

>  <Form> (183)
Free Base

>  <CAS> (183)
54573-75-0

>  <URL> (183)
http://www.selleckchem.com/products/Doxercalciferol(Hectorol).html

$$$$
Alfacalcidol.cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C27H44O2

>  <MolWeight> (184)
400.63706

>  <Cat> (184)
S1468

>  <Name> (184)
Alfacalcidol

>  <Synonyms> (184)
Alpha D3, Etalpha

>  <Target> (184)
Vitamin

>  <Form> (184)
Free Base

>  <CAS> (184)
41294-56-8

>  <URL> (184)
http://www.selleckchem.com/products/Alfacalcidol.html

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.5240    6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (185)
185

>  <Formula> (185)
C21H25ClFN3O4

>  <MolWeight> (185)
437.8923032

>  <Cat> (185)
S1465

>  <Name> (185)
Moxifloxacin hydrochloride

>  <Synonyms> (185)
Avelox, Avalox

>  <Target> (185)
Topoisomerase

>  <Form> (185)
Hydrochloride

>  <CAS> (185)
186826-86-8

>  <URL> (185)
http://www.selleckchem.com/products/Moxifloxacin.html

$$$$
FCE28073.cdx
csChFnd80/10092410252D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C18H23FN2O5S

>  <MolWeight> (186)
398.4490232

>  <Cat> (186)
S1472

>  <Name> (186)
Safinamide Mesylate (FCE28073)

>  <Synonyms> (186)
FCE-28073(R-isomer), PNU-151774E, NW-1015 

>  <Target> (186)
MAO

>  <Form> (186)
Mesylate

>  <CAS> (186)
202825-46-5

>  <URL> (186)
http://www.selleckchem.com/products/Safinamide-mesilate.html

$$$$
BMS-790052.cdx
csChFnd80/10092410252D

 54 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C40H50N8O6

>  <MolWeight> (187)
738.875

>  <Cat> (187)
S1482

>  <Name> (187)
Daclatasvir (BMS-790052)

>  <Synonyms> (187)
N/A

>  <Target> (187)
HCV Protease

>  <Form> (187)
Free Base

>  <CAS> (187)
1009119-64-5

>  <URL> (187)
http://www.selleckchem.com/products/BMS-790052.html

$$$$
Iloperidone.cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C24H27FN2O4

>  <MolWeight> (188)
426.4805832

>  <Cat> (188)
S1483

>  <Name> (188)
Iloperidone (Fanapt)

>  <Synonyms> (188)
Fanapta, Zomaril 

>  <Target> (188)
5-HT Receptor

>  <Form> (188)
Free Base

>  <CAS> (188)
133454-47-4

>  <URL> (188)
http://www.selleckchem.com/products/Iloperidone(Fanapt).html

$$$$
HMN-214.cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C22H20N2O5S

>  <MolWeight> (189)
424.4696

>  <Cat> (189)
S1485

>  <Name> (189)
HMN-214

>  <Synonyms> (189)
N/A

>  <Target> (189)
PLK 

>  <Form> (189)
Free Base

>  <CAS> (189)
173529-46-9 

>  <URL> (189)
http://www.selleckchem.com/products/HMN-214.html

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (190)
190

>  <Formula> (190)
C17H26ClN3O2S

>  <MolWeight> (190)
371.92524

>  <Cat> (190)
S1488

>  <Name> (190)
Naratriptan HCl

>  <Synonyms> (190)
Amerge, Naramig

>  <Target> (190)
5-HT Receptor

>  <Form> (190)
Hydrochloride

>  <CAS> (190)
143388-64-1

>  <URL> (190)
http://www.selleckchem.com/products/Naratriptan(Amerge).html

$$$$
AP24534.cdx
csChFnd80/10092410252D

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   11.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    9.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    6.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    5.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    4.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5052    4.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9347    2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2426    3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6066    3.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5425    4.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9113    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8505    5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4209    6.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0522    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1130    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3569    7.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (191)
191

>  <Formula> (191)
C29H27F3N6O

>  <MolWeight> (191)
532.5594896

>  <Cat> (191)
S1490

>  <Name> (191)
Ponatinib (AP24534)

>  <Synonyms> (191)
N/A 

>  <Target> (191)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (191)
Free Base

>  <CAS> (191)
943319-70-8

>  <URL> (191)
http://www.selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0611    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306    3.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    6.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    1.5482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (192)
192

>  <Formula> (192)
C10H12FN5O4

>  <MolWeight> (192)
285.2317832

>  <Cat> (192)
S1491

>  <Name> (192)
Fludarabine (Fludara)

>  <Synonyms> (192)
F-ara-A, NSC 118218 

>  <Target> (192)
STAT, DNA/RNA Synthesis

>  <Form> (192)
Free Base

>  <CAS> (192)
21679-14-1

>  <URL> (192)
http://www.selleckchem.com/products/Fludarabine(Fludara).html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (193)
193

>  <Formula> (193)
C22H29FO5

>  <MolWeight> (193)
392.4610632

>  <Cat> (193)
S1500

>  <Name> (193)
Betamethasone (Celestone)

>  <Synonyms> (193)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (193)
Glucocorticoid Receptor

>  <Form> (193)
Free Base

>  <CAS> (193)
378-44-9

>  <URL> (193)
http://www.selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C23H31NO7

>  <MolWeight> (194)
433.49474

>  <Cat> (194)
S1501

>  <Name> (194)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (194)
CellCept, RS 61443, TM-MMF

>  <Target> (194)
Dehydrogenase

>  <Form> (194)
Free Base

>  <CAS> (194)
128794-94-5

>  <URL> (194)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
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M  END
>  <Mol_ID> (195)
195

>  <Formula> (195)
C10H14N4O4

>  <MolWeight> (195)
254.24256

>  <Cat> (195)
S1504

>  <Name> (195)
Dyphylline (Dilor)

>  <Synonyms> (195)
Neothylline, Lufyllin, diprophylline

>  <Target> (195)
PDE

>  <Form> (195)
Free Base

>  <CAS> (195)
479-18-5

>  <URL> (195)
http://www.selleckchem.com/products/Dyphylline(Dilor).html

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.5792    3.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 27 17  2  0  0  0  0
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M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C13H17N5O8S2

>  <MolWeight> (196)
435.43278

>  <Cat> (196)
S1505

>  <Name> (196)
Aztreonam (Azactam, Cayston)

>  <Synonyms> (196)
Monobactam, SQ 26776, Squibb 26776 

>  <Target> (196)
Antifection

>  <Form> (196)
Free Base

>  <CAS> (196)
78110-38-0

>  <URL> (196)
http://www.selleckchem.com/products/Aztreonam(Azactam).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/10092410252D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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 17 13  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C22H19N3O4

>  <MolWeight> (197)
389.40396

>  <Cat> (197)
S1512

>  <Name> (197)
Tadalafil (Cialis)

>  <Synonyms> (197)
IC 351

>  <Target> (197)
PDE

>  <Form> (197)
Free Base

>  <CAS> (197)
171596-29-5

>  <URL> (197)
http://www.selleckchem.com/products/Tadalafil(Cialis).html

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (198)
198

>  <Formula> (198)
C62H111N11O12

>  <MolWeight> (198)
1202.61124

>  <Cat> (198)
S1514

>  <Name> (198)
Cyclosporine (Neoral)

>  <Synonyms> (198)
Sandimmune, Gengraf, Restasis, Atopica, Sangcya 

>  <Target> (198)
phosphatase

>  <Form> (198)
Free Base

>  <CAS> (198)
79217-60-0

>  <URL> (198)
http://www.selleckchem.com/products/Cyclosporine.html

$$$$
SB 939.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (199)
199

>  <Formula> (199)
C20H30N4O2

>  <MolWeight> (199)
358.4778

>  <Cat> (199)
S1515

>  <Name> (199)
SB939 (Pracinostat)

>  <Synonyms> (199)
N/A 

>  <Target> (199)
HDAC

>  <Form> (199)
Free Base

>  <CAS> (199)
929016-96-6

>  <URL> (199)
http://www.selleckchem.com/products/SB939.html

$$$$
AT7519.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (200)
200

>  <Formula> (200)
C16H17Cl2N5O2

>  <MolWeight> (200)
382.24448

>  <Cat> (200)
S1524

>  <Name> (200)
AT7519

>  <Synonyms> (200)
N/A

>  <Target> (200)
CDK 

>  <Form> (200)
Free Base

>  <CAS> (200)
844442-38-2

>  <URL> (200)
http://www.selleckchem.com/products/AT7519.html

$$$$
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>  <Mol_ID> (201)
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>  <Formula> (201)
C27H32N8O2

>  <MolWeight> (201)
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>  <Cat> (201)
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>  <Name> (201)
MK-1775

>  <Synonyms> (201)
N/A 

>  <Target> (201)
Wee1

>  <Form> (201)
Free Base

>  <CAS> (201)
955365-80-7

>  <URL> (201)
http://www.selleckchem.com/products/MK-1775.html

$$$$
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   22.0592    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C29H32N6O4S

>  <MolWeight> (202)
560.66718

>  <Cat> (202)
S1526

>  <Name> (202)
Quizartinib (AC220)

>  <Synonyms> (202)
N/A 

>  <Target> (202)
Flt

>  <Form> (202)
Free Base

>  <CAS> (202)
950769-58-1

>  <URL> (202)
http://www.selleckchem.com/products/AC-220.html

$$$$
s4075.cdx
csChFnd80/10092410252D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1585    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (203)
203

>  <Formula> (203)
C10H8N2O2S2Zn

>  <MolWeight> (203)
317.70272

>  <Cat> (203)
S4075

>  <Name> (203)
Zinc Pyrithione

>  <Synonyms> (203)
N/A

>  <Target> (203)
Proton Pump

>  <Form> (203)
Free Base

>  <CAS> (203)
13463-41-7

>  <URL> (203)
http://www.selleckchem.com/products/zinc-pyrithione.html

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C15H23ClN2O

>  <MolWeight> (204)
282.80892

>  <Cat> (204)
S3140

>  <Name> (204)
Milnacipran HCl

>  <Synonyms> (204)
N/A

>  <Target> (204)
5-HT Receptor

>  <Form> (204)
HCl

>  <CAS> (204)
101152-94-7

>  <URL> (204)
http://www.selleckchem.com/products/milnacipran-hydrochloride.html

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
   11.6251    3.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6903    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9339    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1125    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8037    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627    1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2320    2.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3573    4.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814    4.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2029    3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    3.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3668    5.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (205)
205

>  <Formula> (205)
C28H31BrN2O2

>  <MolWeight> (205)
507.46194

>  <Cat> (205)
S3144

>  <Name> (205)
Darifenacin HBr

>  <Synonyms> (205)
N/A 

>  <Target> (205)
AChR

>  <Form> (205)
HBr

>  <CAS> (205)
133099-07-7

>  <URL> (205)
http://www.selleckchem.com/products/darifenacin-hydrobromide.html

$$$$
2-Thiouracil.cdx
csChFnd80/10092410252D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (206)
206

>  <Formula> (206)
C4H4N2OS

>  <MolWeight> (206)
128.15236

>  <Cat> (206)
S3100

>  <Name> (206)
2-Thiouracil

>  <Synonyms> (206)
N/A 

>  <Target> (206)
Others

>  <Form> (206)
Free Base

>  <CAS> (206)
141-90-2

>  <URL> (206)
http://www.selleckchem.com/products/2-thiouracil.html

$$$$
R406 free base.cdx
csChFnd80/10092410252D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C22H23FN6O5

>  <MolWeight> (207)
470.4536232

>  <Cat> (207)
S1533

>  <Name> (207)
R406(free base)

>  <Synonyms> (207)
N/A

>  <Target> (207)
Syk 

>  <Form> (207)
Free Base

>  <CAS> (207)
841290-80-0

>  <URL> (207)
http://www.selleckchem.com/products/R406(free-base).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C21H25ClO6

>  <MolWeight> (208)
408.8726

>  <Cat> (208)
S1548

>  <Name> (208)
Dapagliflozin

>  <Synonyms> (208)
BMS-512148

>  <Target> (208)
SGLT 

>  <Form> (208)
Free Base

>  <CAS> (208)
461432-26-8

>  <URL> (208)
http://www.selleckchem.com/products/Dapagliflozin.html

$$$$
Pimobendan.cdx
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
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 14 24  2  0  0  0  0
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M  END
>  <Mol_ID> (209)
209

>  <Formula> (209)
C19H18N4O2

>  <MolWeight> (209)
334.37182

>  <Cat> (209)
S1550

>  <Name> (209)
Pimobendan (Vetmedin)

>  <Synonyms> (209)
Acardi, pimobendane

>  <Target> (209)
PDE

>  <Form> (209)
Free Base

>  <CAS> (209)
74150-27-9

>  <URL> (209)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C47H73NO17

>  <MolWeight> (210)
924.07902

>  <Cat> (210)
S1636

>  <Name> (210)
Amphotericin B

>  <Synonyms> (210)
N/A

>  <Target> (210)
Antifection

>  <Form> (210)
Free Base

>  <CAS> (210)
1397-89-3

>  <URL> (210)
http://www.selleckchem.com/products/Amphotericin-B(Abelcet).

$$$$
Azelastine hydrochloride.cdx
csChFnd80/10092410252D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (211)
211

>  <Formula> (211)
C22H25Cl2N3O

>  <MolWeight> (211)
418.3594

>  <Cat> (211)
S2552

>  <Name> (211)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (211)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (211)
Histamine Receptor

>  <Form> (211)
Hydrochloride

>  <CAS> (211)
79307-93-0

>  <URL> (211)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
Clarithromycin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C38H69NO13

>  <MolWeight> (212)
747.95336

>  <Cat> (212)
S2555

>  <Name> (212)
Clarithromycin (Biaxin, Klacid)

>  <Synonyms> (212)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

>  <Target> (212)
P450

>  <Form> (212)
Free Base

>  <CAS> (212)
81103-11-9

>  <URL> (212)
http://www.selleckchem.com/products/clarithromycin.html

$$$$
Ampicillin sodium.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C16H18N3NaO4S

>  <MolWeight> (213)
371.38659

>  <Cat> (213)
S3170

>  <Name> (213)
Ampicillin sodium

>  <Synonyms> (213)
N/A 

>  <Target> (213)
Antifection

>  <Form> (213)
Sodium

>  <CAS> (213)
69-52-3

>  <URL> (213)
http://www.selleckchem.com/products/ampicillin-sodium.html

$$$$
BMS777607.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C25H19ClF2N4O4

>  <MolWeight> (214)
512.8925664

>  <Cat> (214)
S1561

>  <Name> (214)
BMS 777607

>  <Synonyms> (214)
N/A 

>  <Target> (214)
c-Met

>  <Form> (214)
Free Base

>  <CAS> (214)
1025720-94-8

>  <URL> (214)
http://www.selleckchem.com/products/BMS-777607.html

$$$$
VX-809.cdx
csChFnd80/10092410252D

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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C24H18F2N2O5

>  <MolWeight> (215)
452.4069264

>  <Cat> (215)
S1565

>  <Name> (215)
VX-809 (Lumacaftor)

>  <Synonyms> (215)
VRT 826809

>  <Target> (215)
CFTR

>  <Form> (215)
Free Base

>  <CAS> (215)
936727-05-8

>  <URL> (215)
http://www.selleckchem.com/products/VX-809.html

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C13H11N3O4

>  <MolWeight> (216)
273.24414

>  <Cat> (216)
S1567

>  <Name> (216)
Pomalidomide

>  <Synonyms> (216)
CC-4047

>  <Target> (216)
TNF-alpha, COX

>  <Form> (216)
Free Base

>  <CAS> (216)
19171-19-8

>  <URL> (216)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (217)
217

>  <Formula> (217)
C21H21NO2S

>  <MolWeight> (217)
351.46194

>  <Cat> (217)
S1569

>  <Name> (217)
Tazarotene (Avage)

>  <Synonyms> (217)
Tazorac, Avage, Zora

>  <Target> (217)
Retinoid Receptor

>  <Form> (217)
Free Base

>  <CAS> (217)
118292-40-3

>  <URL> (217)
http://www.selleckchem.com/products/Tazarotene(Avage).html

$$$$
Fasudil HCl.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C14H18ClN3O2S

>  <MolWeight> (218)
327.82962

>  <Cat> (218)
S1573

>  <Name> (218)
Fasudil HCl (HA-1077)

>  <Synonyms> (218)
AT-877 

>  <Target> (218)
ROCK

>  <Form> (218)
Hydrochloride

>  <CAS> (218)
105628-07-7

>  <URL> (218)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
Candesartan.cdx
csChFnd80/10092410252D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 27 21  1  0  0  0  0
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M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C24H20N6O3

>  <MolWeight> (219)
440.454

>  <Cat> (219)
S1578

>  <Name> (219)
Candesartan (Atacand)

>  <Synonyms> (219)
Atacand, Blopress, Amias, Ratacand

>  <Target> (219)
RAAS

>  <Form> (219)
Free Base

>  <CAS> (219)
139481-59-7

>  <URL> (219)
http://www.selleckchem.com/products/Candesartan(Atacand).html

$$$$
Altrenogest.cdx
csChFnd80/10092410252D

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 10  5  2  0  0  0  0
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  9 22  1  1  0  0  0
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M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C21H26O2

>  <MolWeight> (220)
310.42994

>  <Cat> (220)
S3167

>  <Name> (220)
Altrenogest

>  <Synonyms> (220)
N/A 

>  <Target> (220)
Estrogen/progestogen Receptor

>  <Form> (220)
Free Base

>  <CAS> (220)
850-52-2

>  <URL> (220)
http://www.selleckchem.com/products/altrenogest.html

$$$$
Apixaban.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C25H25N5O4

>  <MolWeight> (221)
459.4971

>  <Cat> (221)
S1593

>  <Name> (221)
Apixaban

>  <Synonyms> (221)
N/A

>  <Target> (221)
Factor Xa 

>  <Form> (221)
Free Base

>  <CAS> (221)
503612-47-3

>  <URL> (221)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Reserpine.cdx
csChFnd80/10092410252D

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  5  6  1  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  1  0  0  0
  8 25  1  6  0  0  0
  9 26  1  6  0  0  0
 11 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 12 31  1  6  0  0  0
 31 32  1  0  0  0  0
 13 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (222)
222

>  <Formula> (222)
C33H40N2O9

>  <MolWeight> (222)
608.6787

>  <Cat> (222)
S1601

>  <Name> (222)
Reserpine

>  <Synonyms> (222)
N/A

>  <Target> (222)
Others

>  <Form> (222)
Free Base

>  <CAS> (222)
50-55-5

>  <URL> (222)
http://www.selleckchem.com/products/Reserpine.html

$$$$
Furosemide.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    9.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    9.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
M  END
>  <Mol_ID> (223)
223

>  <Formula> (223)
C12H11ClN2O5S

>  <MolWeight> (223)
330.74414

>  <Cat> (223)
S1603

>  <Name> (223)
Furosemide (Lasix)

>  <Synonyms> (223)
Lasix, Frusemide

>  <Target> (223)
Sodium Channel

>  <Form> (223)
Free Base

>  <CAS> (223)
54-31-9

>  <URL> (223)
http://www.selleckchem.com/products/Furosemide(Lasix).html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8404    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4735    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6817    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (224)
224

>  <Formula> (224)
C14H13N5O5S2

>  <MolWeight> (224)
395.41352

>  <Cat> (224)
S1605

>  <Name> (224)
Cefdinir (Omnicef)

>  <Synonyms> (224)
FK-482, BMY-28488, PD 134393, CI-983 

>  <Target> (224)
Antifection

>  <Form> (224)
Free Base

>  <CAS> (224)
91832-40-5

>  <URL> (224)
http://www.selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (225)
225

>  <Formula> (225)
C22H17ClN2

>  <MolWeight> (225)
344.83678

>  <Cat> (225)
S1606

>  <Name> (225)
Clotrimazole (Canesten)

>  <Synonyms> (225)
Lotrimin, Mycelex, Canesten

>  <Target> (225)
Antifection

>  <Form> (225)
Free Base

>  <CAS> (225)
23593-75-1

>  <URL> (225)
http://www.selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    5.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1169    2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438    2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4137    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9972    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (226)
226

>  <Formula> (226)
C22H25N5O2

>  <MolWeight> (226)
391.4662

>  <Cat> (226)
S1607

>  <Name> (226)
Rizatriptan Benzoate (Maxalt)

>  <Synonyms> (226)
MK-462, Maxalt

>  <Target> (226)
NULL

>  <Form> (226)
Benzoate

>  <CAS> (226)
145202-66-0

>  <URL> (226)
http://www.selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (227)
227

>  <Formula> (227)
C9H13BrN2O2

>  <MolWeight> (227)
261.11572

>  <Cat> (227)
S1608

>  <Name> (227)
Pyridostigmine Bromide (Mestinon)

>  <Synonyms> (227)
N/A

>  <Target> (227)
AChR

>  <Form> (227)
Bromide

>  <CAS> (227)
101-26-8

>  <URL> (227)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
METHIMAZOLE (methimazole).cdx
csChFnd80/10092410252D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.8326    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.7869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (228)
228

>  <Formula> (228)
C4H6N2S

>  <MolWeight> (228)
114.16884

>  <Cat> (228)
S1609

>  <Name> (228)
Methimazole (Tapazole, Northyx)

>  <Synonyms> (228)
Basolan, Metazolo, Thiamazole

>  <Target> (228)
Others

>  <Form> (228)
Free Base

>  <CAS> (228)
60-56-0

>  <URL> (228)
http://www.selleckchem.com/products/Methimazole(Tapazole).html

$$$$
METOLAZONE (metolazone).cdx
csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
  9 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (229)
229

>  <Formula> (229)
C16H16ClN3O3S

>  <MolWeight> (229)
365.83454

>  <Cat> (229)
S1610

>  <Name> (229)
Metolazone (Zaroxolyn)

>  <Synonyms> (229)
Mykrox, Zaroxolyn, Diulo

>  <Target> (229)
Others

>  <Form> (229)
Free Base

>  <CAS> (229)
17560-51-9

>  <URL> (229)
http://www.selleckchem.com/products/Metolazone(Zaroxolyn).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/10092410252D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (230)
230

>  <Formula> (230)
C29H35NO2

>  <MolWeight> (230)
429.5937

>  <Cat> (230)
S2606

>  <Name> (230)
Mifepristone (Mifeprex)

>  <Synonyms> (230)
RU-486, Mifegyne 

>  <Target> (230)
Estrogen/progestogen Receptor

>  <Form> (230)
Free Base

>  <CAS> (230)
84371-65-3

>  <URL> (230)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (231)
231

>  <Formula> (231)
C8H5F3N2OS

>  <MolWeight> (231)
234.1983096

>  <Cat> (231)
S1614

>  <Name> (231)
Riluzole (Rilutek)

>  <Synonyms> (231)
PK-26124, RP-54274, Rilutek

>  <Target> (231)
Sodium Channel

>  <Form> (231)
Free Base

>  <CAS> (231)
1744-22-5

>  <URL> (231)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

$$$$
Artemether.cdx
csChFnd80/10092410252D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4620    5.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8869    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3675    7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7923    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    7.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
  2 18  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (232)
232

>  <Formula> (232)
C16H26O5

>  <MolWeight> (232)
298.37464

>  <Cat> (232)
S2264

>  <Name> (232)
Artemether

>  <Synonyms> (232)
SM-224, CGP 56696

>  <Target> (232)
Antifection

>  <Form> (232)
Free Base

>  <CAS> (232)
71963-77-4

>  <URL> (232)
http://www.selleckchem.com/products/Artemether(SM-224).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (233)
233

>  <Formula> (233)
C11H12N4O3S

>  <MolWeight> (233)
280.30298

>  <Cat> (233)
S1618

>  <Name> (233)
Sulfameter (Bayrena)

>  <Synonyms> (233)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid 

>  <Target> (233)
DHFR

>  <Form> (233)
Free Base

>  <CAS> (233)
651-06-9

>  <URL> (233)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
Prilocaine.cdx
csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (234)
234

>  <Formula> (234)
C13H20N2O

>  <MolWeight> (234)
220.3107

>  <Cat> (234)
S1619

>  <Name> (234)
Prilocaine

>  <Synonyms> (234)
N/A

>  <Target> (234)
Sodium Channel

>  <Form> (234)
Free Base

>  <CAS> (234)
721-50-6

>  <URL> (234)
http://www.selleckchem.com/products/Prilocaine.html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (235)
235

>  <Formula> (235)
C21H26O5

>  <MolWeight> (235)
358.42814

>  <Cat> (235)
S1622

>  <Name> (235)
Prednisone (Adasone)

>  <Synonyms> (235)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (235)
Glucocorticoid Receptor

>  <Form> (235)
Free Base

>  <CAS> (235)
19420

>  <URL> (235)
http://www.selleckchem.com/products/Prednisone.html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (236)
236

>  <Formula> (236)
C20H24O2

>  <MolWeight> (236)
296.40336

>  <Cat> (236)
S1625

>  <Name> (236)
Ethinyl Estradiol

>  <Synonyms> (236)
Ethynylestradiol

>  <Target> (236)
Estrogen/progestogen Receptor

>  <Form> (236)
Free Base

>  <CAS> (236)
57-63-6

>  <URL> (236)
http://www.selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
Naproxen sodium.cdx
csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (237)
237

>  <Formula> (237)
C14H13NaO3

>  <MolWeight> (237)
252.24099

>  <Cat> (237)
S1626

>  <Name> (237)
Naproxen Sodium

>  <Synonyms> (237)
Anaprox, Naprelan 

>  <Target> (237)
COX

>  <Form> (237)
Sodium Salt

>  <CAS> (237)
26159-34-2

>  <URL> (237)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (238)
238

>  <Formula> (238)
C12H9N3O5S

>  <MolWeight> (238)
307.28196

>  <Cat> (238)
S1627

>  <Name> (238)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (238)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (238)
Others

>  <Form> (238)
Free Base

>  <CAS> (238)
55981-09-4

>  <URL> (238)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/10092410252D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (239)
239

>  <Formula> (239)
C24H31FO6

>  <MolWeight> (239)
434.4977432

>  <Cat> (239)
S1628

>  <Name> (239)
Triamcinolone Acetonide

>  <Synonyms> (239)
Azmacort

>  <Target> (239)
Glucocorticoid Receptor

>  <Form> (239)
Free Base

>  <CAS> (239)
76-25-5 

>  <URL> (239)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/10092410252D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (240)
240

>  <Formula> (240)
C29H53NO5

>  <MolWeight> (240)
495.73482

>  <Cat> (240)
S1629

>  <Name> (240)
Orlistat (Alli, Xenical)

>  <Synonyms> (240)
Tetrahydrolipstatin

>  <Target> (240)
Lipase

>  <Form> (240)
Free Base

>  <CAS> (240)
96829-58-2

>  <URL> (240)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/10092410252D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (241)
241

>  <Formula> (241)
C5H4N4O

>  <MolWeight> (241)
136.11146

>  <Cat> (241)
S1630

>  <Name> (241)
Allopurinol (Zyloprim)

>  <Synonyms> (241)
Aloprim

>  <Target> (241)
Others

>  <Form> (241)
Free Base

>  <CAS> (241)
315-30-0

>  <URL> (241)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (242)
242

>  <Formula> (242)
C5H4N4NaO+

>  <MolWeight> (242)
159.10123

>  <Cat> (242)
S1631

>  <Name> (242)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (242)
 Lopurin, Zyloprim, Aloprim

>  <Target> (242)
Others

>  <Form> (242)
Sodium Salt

>  <CAS> (242)
17795-21-0

>  <URL> (242)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/10092410252D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.3726    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    3.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4366    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8060    4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019    6.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325    6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    7.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300    8.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033    6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368    5.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    7.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991    7.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7514    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991    8.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7413    7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936    7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560    8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4660    9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   10.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 33  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (243)
243

>  <Formula> (243)
C31H33N3O6S

>  <MolWeight> (243)
575.67522

>  <Cat> (243)
S1633

>  <Name> (243)
Zafirlukast (Accolate)

>  <Synonyms> (243)
Accolate, Accoleit, Vanticon

>  <Target> (243)
LTR

>  <Form> (243)
Free Base

>  <CAS> (243)
107753-78-6

>  <URL> (243)
http://www.selleckchem.com/products/Zafirlukast(Accolate).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (244)
244

>  <Formula> (244)
C13H18O2

>  <MolWeight> (244)
206.28082

>  <Cat> (244)
S1638

>  <Name> (244)
Ibuprofen (Advil)

>  <Synonyms> (244)
Brufen, Nurofen, Motrin 

>  <Target> (244)
COX

>  <Form> (244)
Free Base

>  <CAS> (244)
15687-27-1

>  <URL> (244)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (245)
245

>  <Formula> (245)
C12H15N3O2S

>  <MolWeight> (245)
265.3314

>  <Cat> (245)
S1640

>  <Name> (245)
Albendazole (Albenza)

>  <Synonyms> (245)
Albenza, Eskazole, Zentel, Andazol 

>  <Target> (245)
Microtubule Associated

>  <Form> (245)
Free Base

>  <CAS> (245)
54965-21-8

>  <URL> (245)
http://www.selleckchem.com/products/Albendazole(Albenza).html

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (246)
246

>  <Formula> (246)
C7H6ClN3O4S2

>  <MolWeight> (246)
295.72324

>  <Cat> (246)
S1641

>  <Name> (246)
Chlorothiazide

>  <Synonyms> (246)
Diuril, Chlotride

>  <Target> (246)
Others

>  <Form> (246)
Free Base

>  <CAS> (246)
58-94-6

>  <URL> (246)
http://www.selleckchem.com/products/Chlorothiazide(Diuril).html

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (247)
247

>  <Formula> (247)
C24H40O4

>  <MolWeight> (247)
392.572

>  <Cat> (247)
S1643

>  <Name> (247)
Ursodiol (Actigal Urso)

>  <Synonyms> (247)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv 

>  <Target> (247)
Others

>  <Form> (247)
Free Base

>  <CAS> (247)
128-13-2

>  <URL> (247)
http://www.selleckchem.com/products/Ursodiol(Actigal).html

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3950    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    3.2282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0173    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8690    4.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
M  END
>  <Mol_ID> (248)
248

>  <Formula> (248)
C6H6N4O4

>  <MolWeight> (248)
198.13624

>  <Cat> (248)
S1644

>  <Name> (248)
Nitrofurazone (Nitrofural)

>  <Synonyms> (248)
Nitrofural, Furacilin, ACTIN-N, Otofuran 

>  <Target> (248)
Antifection

>  <Form> (248)
Free Base

>  <CAS> (248)
59-87-0

>  <URL> (248)
http://www.selleckchem.com/products/Nitrofurazone(ACTIN-N).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (249)
249

>  <Formula> (249)
C16H14O3

>  <MolWeight> (249)
254.28056

>  <Cat> (249)
S1645

>  <Name> (249)
Ketoprofen (Actron)

>  <Synonyms> (249)
Orudis, Oruvail 

>  <Target> (249)
COX

>  <Form> (249)
Free Base

>  <CAS> (249)
22071-15-4

>  <URL> (249)
http://www.selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Adenosine.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C10H13N5O4

>  <MolWeight> (250)
267.24132

>  <Cat> (250)
S1647

>  <Name> (250)
Adenosine (Adenocard)

>  <Synonyms> (250)
Adenocard

>  <Target> (250)
Others

>  <Form> (250)
Free Base

>  <CAS> (250)
58-61-7

>  <URL> (250)
http://www.selleckchem.com/products/Adenosine(Adenocard).html

$$$$
Artemisinin.cdx
csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C15H22O5

>  <MolWeight> (251)
282.33218

>  <Cat> (251)
S1282

>  <Name> (251)
Artemisinin

>  <Synonyms> (251)
Qinghaosu

>  <Target> (251)
Antifection

>  <Form> (251)
Free Base

>  <CAS> (251)
63968-64-9

>  <URL> (251)
http://www.selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 16  3  1  0  0  0  0
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M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C19H28O8

>  <MolWeight> (252)
384.42082

>  <Cat> (252)
S2265

>  <Name> (252)
Artesunate

>  <Synonyms> (252)
N/A

>  <Target> (252)
STAT

>  <Form> (252)
Free Base

>  <CAS> (252)
88495-63-0

>  <URL> (252)
http://www.selleckchem.com/products/Artesunate.html

$$$$
AT101.cdx
csChFnd80/10092410252D

 42 44  0  0  0  0  0  0  0  0999 V2000
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 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C32H34O10

>  <MolWeight> (253)
578.60636

>  <Cat> (253)
S2812

>  <Name> (253)
AT101

>  <Synonyms> (253)
N/A

>  <Target> (253)
Bcl-2

>  <Form> (253)
Free Base

>  <CAS> (253)
866541-93-7

>  <URL> (253)
http://www.selleckchem.com/products/at101.html

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C16H21N3O2

>  <MolWeight> (254)
287.35684

>  <Cat> (254)
S1649

>  <Name> (254)
Zolmitriptan (Zomig)

>  <Synonyms> (254)
Zomig, Zomigon, AscoTopand, Zomigoro 

>  <Target> (254)
5-HT Receptor

>  <Form> (254)
Free Base

>  <CAS> (254)
139264-17-8

>  <URL> (254)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C10H14N2O5

>  <MolWeight> (255)
242.22856

>  <Cat> (255)
S1651

>  <Name> (255)
Telbivudine (Sebivo, Tyzeka)

>  <Synonyms> (255)
N/A

>  <Target> (255)
Reverse Transcriptase

>  <Form> (255)
Free Base

>  <CAS> (255)
3424-98-4

>  <URL> (255)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C13H12O2

>  <MolWeight> (256)
200.23318

>  <Cat> (256)
S1652

>  <Name> (256)
Monobenzone (Benoquin)

>  <Synonyms> (256)
Benoquin

>  <Target> (256)
Tyrosinase

>  <Form> (256)
Free Base

>  <CAS> (256)
103-16-2

>  <URL> (256)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (257)
257

>  <Formula> (257)
C20H28O2

>  <MolWeight> (257)
300.43512

>  <Cat> (257)
S1653

>  <Name> (257)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (257)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (257)
Retinoid Receptor

>  <Form> (257)
Free Base

>  <CAS> (257)
302-79-4

>  <URL> (257)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C19H20N2O2

>  <MolWeight> (258)
308.3743

>  <Cat> (258)
S1654

>  <Name> (258)
Phenylbutazone (Butazolidin, Butatron)

>  <Synonyms> (258)
Bute, Butazolidin, Butatron 

>  <Target> (258)
COX

>  <Form> (258)
Free Base

>  <CAS> (258)
50-33-9

>  <URL> (258)
http://www.selleckchem.com/products/Phenylbutazone(Butazolidin).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (259)
259

>  <Formula> (259)
C24H21F2NO3

>  <MolWeight> (259)
409.4252464

>  <Cat> (259)
S1655

>  <Name> (259)
Ezetimibe (Zetia)

>  <Synonyms> (259)
Zetia, Ezetrol

>  <Target> (259)
Others

>  <Form> (259)
Free Base

>  <CAS> (259)
163222-33-1

>  <URL> (259)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426    3.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (260)
260

>  <Formula> (260)
C19H27N3O5S2

>  <MolWeight> (260)
441.56478

>  <Cat> (260)
S1658

>  <Name> (260)
Dofetilide (Tikosyn)

>  <Synonyms> (260)
Tikosyn, UK68798

>  <Target> (260)
Potassium Channel

>  <Form> (260)
Free Base

>  <CAS> (260)
115256-11-6

>  <URL> (260)
http://www.selleckchem.com/products/Dofetilide(Tikosyn).html

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (261)
261

>  <Formula> (261)
C19H21N3O5

>  <MolWeight> (261)
371.38714

>  <Cat> (261)
S1662

>  <Name> (261)
Isradipine (Dynacirc)

>  <Synonyms> (261)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin 

>  <Target> (261)
Calcium Channel

>  <Form> (261)
Free Base

>  <CAS> (261)
75695-93-1

>  <URL> (261)
http://www.selleckchem.com/products/Isradipine(Dynacirc).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (262)
262

>  <Formula> (262)
C18H22O2

>  <MolWeight> (262)
270.36608

>  <Cat> (262)
S1665

>  <Name> (262)
Estrone

>  <Synonyms> (262)
Oestrone

>  <Target> (262)
Estrogen/progestogen Receptor

>  <Form> (262)
Free Base

>  <CAS> (262)
53-16-7 

>  <URL> (262)
http://www.selleckchem.com/products/Estrone.html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (263)
263

>  <Formula> (263)
C4H4FN3O

>  <MolWeight> (263)
129.0924632

>  <Cat> (263)
S1666

>  <Name> (263)
Flucytosine (Ancobon)

>  <Synonyms> (263)
5-fluorocytosine, Ancotil

>  <Target> (263)
Antifection

>  <Form> (263)
Free Base

>  <CAS> (263)
2022-85-7

>  <URL> (263)
http://www.selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (264)
264

>  <Formula> (264)
C24H31ClO7

>  <MolWeight> (264)
466.95174

>  <Cat> (264)
S1669

>  <Name> (264)
Loteprednol etabonate

>  <Synonyms> (264)
Alrex, Lotemax

>  <Target> (264)
Glucocorticoid Receptor

>  <Form> (264)
Free Base

>  <CAS> (264)
82034-46-6

>  <URL> (264)
http://www.selleckchem.com/products/Loteprednol-etabonate.html

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (265)
265

>  <Formula> (265)
C6H13NO2

>  <MolWeight> (265)
131.17292

>  <Cat> (265)
S1671

>  <Name> (265)
£¨6-£©¦Å-Aminocaproic acid 

>  <Synonyms> (265)
Amicar, ¦Å-amino caproic acid, ¦Å-Ahx, 6-aminohexanoic acid

>  <Target> (265)
Others

>  <Form> (265)
Free Base

>  <CAS> (265)
60-32-2

>  <URL> (265)
http://www.selleckchem.com/products/Aminocaproic-acid(Amicar).html

$$$$
Pregnenolone.cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C21H32O2

>  <MolWeight> (266)
316.47758

>  <Cat> (266)
S1914

>  <Name> (266)
Pregnenolone

>  <Synonyms> (266)
N/A

>  <Target> (266)
Estrogen/progestogen Receptor

>  <Form> (266)
Free Base

>  <CAS> (266)
145-13-1

>  <URL> (266)
http://www.selleckchem.com/products/pregnenolone.html

$$$$
Amorolfine Hydrochloride.cdx
csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6289    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    3.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0991    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 20 22  1  1  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C21H36ClNO

>  <MolWeight> (267)
353.96964

>  <Cat> (267)
S1676

>  <Name> (267)
Amorolfine Hydrochloride

>  <Synonyms> (267)
Amorolfin, Curanail, Loceryl, Locetar, Odenil 

>  <Target> (267)
Antifection

>  <Form> (267)
Hydrochloride

>  <CAS> (267)
78613-38-4

>  <URL> (267)
http://www.selleckchem.com/products/Amorolfine-Hydrochloride.html

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (268)
268

>  <Formula> (268)
C11H12Cl2N2O5

>  <MolWeight> (268)
323.12938

>  <Cat> (268)
S1677

>  <Name> (268)
Chloramphenicol (Chloromycetin)

>  <Synonyms> (268)
Alficetyn, Chlornitromycin, Chloromycetin 

>  <Target> (268)
Antifection

>  <Form> (268)
Free Base

>  <CAS> (268)
56-75-7

>  <URL> (268)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C10H20N2S4

>  <MolWeight> (269)
296.5392

>  <Cat> (269)
S1680

>  <Name> (269)
Disulfiram (Antabuse)

>  <Synonyms> (269)
Antabuse, Antabus

>  <Target> (269)
Dehydrogenase

>  <Form> (269)
Free Base

>  <CAS> (269)
97-77-8

>  <URL> (269)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C7H7NO3

>  <MolWeight> (270)
153.13538

>  <Cat> (270)
S1681

>  <Name> (270)
Mesalamine (Lialda)

>  <Synonyms> (270)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (270)
I¦ÊB/IKK

>  <Form> (270)
Free Base

>  <CAS> (270)
89-57-6

>  <URL> (270)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C20H30BrNO3

>  <MolWeight> (271)
412.3611

>  <Cat> (271)
S1683

>  <Name> (271)
Ipratropium bromide

>  <Synonyms> (271)
Atrovent, Apovent, Aerovent

>  <Target> (271)
AChR

>  <Form> (271)
Bromide

>  <CAS> (271)
22254-24-6

>  <URL> (271)
http://www.selleckchem.com/products/Ipratropium-bromide.html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/10092410252D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (272)
272

>  <Formula> (272)
C28H37FO7

>  <MolWeight> (272)
504.5875832

>  <Cat> (272)
S1688

>  <Name> (272)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (272)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (272)
Glucocorticoid Receptor

>  <Form> (272)
Free Base

>  <CAS> (272)
5593-20-4

>  <URL> (272)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (273)
273

>  <Formula> (273)
C22H28O5

>  <MolWeight> (273)
372.45472

>  <Cat> (273)
S1689

>  <Name> (273)
Betapar (Meprednisone)

>  <Synonyms> (273)
Betanisona

>  <Target> (273)
Glucocorticoid Receptor

>  <Form> (273)
Free Base

>  <CAS> (273)
1247-42-3

>  <URL> (273)
http://www.selleckchem.com/products/Betapar(Meprednisone).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/10092410252D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (274)
274

>  <Formula> (274)
C27H37FO6

>  <MolWeight> (274)
476.5774832

>  <Cat> (274)
S1690

>  <Name> (274)
Betamethasone valerate (Betnovate)

>  <Synonyms> (274)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (274)
Glucocorticoid Receptor

>  <Form> (274)
Free Base

>  <CAS> (274)
2152-44-5 

>  <URL> (274)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (275)
275

>  <Formula> (275)
C19H24N2O2

>  <MolWeight> (275)
312.40606

>  <Cat> (275)
S1691

>  <Name> (275)
Praziquantel (Biltricide)

>  <Synonyms> (275)
Droncit

>  <Target> (275)
Antifection

>  <Form> (275)
Free Base

>  <CAS> (275)
55268-74-1

>  <URL> (275)
http://www.selleckchem.com/products/Praziquantel(Biltricide).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (276)
276

>  <Formula> (276)
C6H14O6S2

>  <MolWeight> (276)
246.30176

>  <Cat> (276)
S1692

>  <Name> (276)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (276)
Myleran, Busulfex

>  <Target> (276)
NULL

>  <Form> (276)
Free Base

>  <CAS> (276)
55-98-1

>  <URL> (276)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (277)
277

>  <Formula> (277)
C9H11F2N3O4

>  <MolWeight> (277)
263.1981464

>  <Cat> (277)
S1714

>  <Name> (277)
Gemcitabine (Gemzar)

>  <Synonyms> (277)
Gemzar

>  <Target> (277)
Autophagy,DNA/RNA Synthesis

>  <Form> (277)
Free Base

>  <CAS> (277)
95058-81-4 

>  <URL> (277)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/10092410252D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (278)
278

>  <Formula> (278)
C15H12N2O

>  <MolWeight> (278)
236.26858

>  <Cat> (278)
S1693

>  <Name> (278)
Carbamazepine (Carbatrol)

>  <Synonyms> (278)
Equetro, Tegretol, Biston 

>  <Target> (278)
Autophagy,Sodium Channel

>  <Form> (278)
Free Base

>  <CAS> (278)
298-46-4

>  <URL> (278)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (279)
279

>  <Formula> (279)
C21H30O5

>  <MolWeight> (279)
362.4599

>  <Cat> (279)
S1696

>  <Name> (279)
Hydrocortisone (Cortisol)

>  <Synonyms> (279)
Cortisol

>  <Target> (279)
Glucocorticoid Receptor

>  <Form> (279)
Free Base

>  <CAS> (279)
50-23-7

>  <URL> (279)
http://www.selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/10092410252D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (280)
280

>  <Formula> (280)
C24H32O6

>  <MolWeight> (280)
416.50728

>  <Cat> (280)
S1701

>  <Name> (280)
Desonide

>  <Synonyms> (280)
Locapred, Topifug, Tridesilon

>  <Target> (280)
Glucocorticoid Receptor

>  <Form> (280)
Free Base

>  <CAS> (280)
638-94-8

>  <URL> (280)
http://www.selleckchem.com/products/Desonide.html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/10092410252D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (281)
281

>  <Formula> (281)
C10H12N4O3

>  <MolWeight> (281)
236.22728

>  <Cat> (281)
S1702

>  <Name> (281)
Didanosine (Videx)

>  <Synonyms> (281)
Videx EC 

>  <Target> (281)
NULL

>  <Form> (281)
Free Base

>  <CAS> (281)
69655-05-6

>  <URL> (281)
http://www.selleckchem.com/products/Didanosine(Videx).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/10092410252D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (282)
282

>  <Formula> (282)
C16H31NaO4

>  <MolWeight> (282)
310.40471

>  <Cat> (282)
S1703

>  <Name> (282)
Divalproex sodium

>  <Synonyms> (282)
Depakote, Epival

>  <Target> (282)
HDAC

>  <Form> (282)
Sodium Salt

>  <CAS> (282)
76584-70-8

>  <URL> (282)
http://www.selleckchem.com/products/Divalproex-sodium.html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C21H30O2

>  <MolWeight> (283)
314.4617

>  <Cat> (283)
S1705

>  <Name> (283)
Progesterone (Prometrium)

>  <Synonyms> (283)
Prometrium, Agolutin, Corlutin

>  <Target> (283)
Estrogen/progestogen Receptor

>  <Form> (283)
Free Base

>  <CAS> (283)
57-83-0

>  <URL> (283)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C8H11N3O3S

>  <MolWeight> (284)
229.25624

>  <Cat> (284)
S1706

>  <Name> (284)
Lamivudine (Epivir)

>  <Synonyms> (284)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (284)
Reverse Transcriptase

>  <Form> (284)
Free Base

>  <CAS> (284)
134678-17-4

>  <URL> (284)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

$$$$
estradiol.cdx
csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C18H24O2

>  <MolWeight> (285)
272.38196

>  <Cat> (285)
S1709

>  <Name> (285)
Estradiol

>  <Synonyms> (285)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol 

>  <Target> (285)
Estrogen/progestogen Receptor

>  <Form> (285)
Free Base

>  <CAS> (285)
50-28-2

>  <URL> (285)
http://www.selleckchem.com/products/Estradiol.html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (286)
286

>  <Formula> (286)
C21H15N3O4

>  <MolWeight> (286)
373.3615

>  <Cat> (286)
S1712

>  <Name> (286)
Deferasirox (Exjade)

>  <Synonyms> (286)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (286)
P450 (e.g. CYP17)

>  <Form> (286)
Free Base

>  <CAS> (286)
201530-41-8

>  <URL> (286)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

$$$$
DCC-2036.cdx
csChFnd80/10092410252D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (287)
287

>  <Formula> (287)
C30H28FN7O3

>  <MolWeight> (287)
553.5868232

>  <Cat> (287)
S2634

>  <Name> (287)
DCC-2036 (Rebastinib)

>  <Synonyms> (287)
N/A 

>  <Target> (287)
Bcr-Abl

>  <Form> (287)
Free Base

>  <CAS> (287)
1020172-07-9

>  <URL> (287)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C15H13N3O4S

>  <MolWeight> (288)
331.34642

>  <Cat> (288)
S1713

>  <Name> (288)
Piroxicam (Feldene)

>  <Synonyms> (288)
Roxam

>  <Target> (288)
COX 

>  <Form> (288)
Free Base

>  <CAS> (288)
36322-90-4

>  <URL> (288)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C21H27N5O4S

>  <MolWeight> (289)
445.53518

>  <Cat> (289)
S1715

>  <Name> (289)
Glipizide (Glucotrol)

>  <Synonyms> (289)
Glucotrol XL 

>  <Target> (289)
Others

>  <Form> (289)
Free Base

>  <CAS> (289)
29094-61-9

>  <URL> (289)
http://www.selleckchem.com/products/Glipizide(Glucotrol).html

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/10092410252D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C23H28ClN3O5S

>  <MolWeight> (290)
494.00352

>  <Cat> (290)
S1716

>  <Name> (290)
Glyburide (Glibenclamide)

>  <Synonyms> (290)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide 

>  <Target> (290)
Potassium Channel

>  <Form> (290)
Free Base

>  <CAS> (290)
10238-21-8 

>  <URL> (290)
http://www.selleckchem.com/products/Glyburide(Diabeta).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/10092410252D

 34 35  0  0  0  0  0  0  0  0999 V2000
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    3.3668    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2582    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6058    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2481    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C20H32N5O8P

>  <MolWeight> (291)
501.470541

>  <Cat> (291)
S1718

>  <Name> (291)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (291)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (291)
Reverse Transcriptase

>  <Form> (291)
Free Base

>  <CAS> (291)
142340-99-6

>  <URL> (291)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7347    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6527    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  7  1  0  0  0  0
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  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (292)
292

>  <Formula> (292)
C9H13N3O3

>  <MolWeight> (292)
211.21782

>  <Cat> (292)
S1719

>  <Name> (292)
Zalcitabine

>  <Synonyms> (292)
Hivid, Dideoxycytidine 

>  <Target> (292)
Reverse Transcriptase

>  <Form> (292)
Free Base

>  <CAS> (292)
7481-89-2

>  <URL> (292)
http://www.selleckchem.com/products/Zalcitabine.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (293)
293

>  <Formula> (293)
C9H7N7O2S

>  <MolWeight> (293)
277.26258

>  <Cat> (293)
S1721

>  <Name> (293)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (293)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (293)
Rho

>  <Form> (293)
Free Base

>  <CAS> (293)
446-86-6

>  <URL> (293)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (294)
294

>  <Formula> (294)
C19H16ClNO4

>  <MolWeight> (294)
357.78764

>  <Cat> (294)
S1723

>  <Name> (294)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (294)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (294)
COX

>  <Form> (294)
Free Base

>  <CAS> (294)
53-86-1

>  <URL> (294)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

$$$$
Levonorgestrel.cdx
csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (295)
295

>  <Formula> (295)
C21H28O2

>  <MolWeight> (295)
312.44582

>  <Cat> (295)
S1727

>  <Name> (295)
Levonorgestrel (Levonelle)

>  <Synonyms> (295)
Levonelle, D-Norgestrel, Levonova

>  <Target> (295)
Estrogen/progestogen Receptor

>  <Form> (295)
Free Base

>  <CAS> (295)
797-63-7

>  <URL> (295)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (296)
296

>  <Formula> (296)
C15H22O3

>  <MolWeight> (296)
250.33338

>  <Cat> (296)
S1729

>  <Name> (296)
Gemfibrozil (Lopid)

>  <Synonyms> (296)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (296)
PPAR

>  <Form> (296)
Free Base

>  <CAS> (296)
25812-30-0

>  <URL> (296)
http://www.selleckchem.com/products/Gemfibrozil(Lopid).html

$$$$
LOZOL (indapamide).cdx
csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.6425    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    5.1210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.3259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.9335    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3062    4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (297)
297

>  <Formula> (297)
C16H16ClN3O3S

>  <MolWeight> (297)
365.83454

>  <Cat> (297)
S1730

>  <Name> (297)
Indapamide (Lozol)

>  <Synonyms> (297)
Arifon, Fludex, Noranat, Veroxil, Tertensif

>  <Target> (297)
Others

>  <Form> (297)
Free Base

>  <CAS> (297)
26807-65-8

>  <URL> (297)
http://www.selleckchem.com/products/Indapamide(Lozol).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (298)
298

>  <Formula> (298)
C22H30O5

>  <MolWeight> (298)
374.4706

>  <Cat> (298)
S1733

>  <Name> (298)
Methylprednisolone

>  <Synonyms> (298)
Medrol, Solu-Medrol, Medrone

>  <Target> (298)
Glucocorticoid Receptor

>  <Form> (298)
Free Base

>  <CAS> (298)
83-43-2

>  <URL> (298)
http://www.selleckchem.com/products/Methylprednisolone.html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (299)
299

>  <Formula> (299)
C14H13N3O4S2

>  <MolWeight> (299)
351.40072

>  <Cat> (299)
S1734

>  <Name> (299)
Meloxicam (Mobic)

>  <Synonyms> (299)
Metacam, Parocin 

>  <Target> (299)
COX

>  <Form> (299)
Free Base

>  <CAS> (299)
71125-38-7

>  <URL> (299)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

$$$$
Mesna.cdx
csChFnd80/10092410252D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (300)
300

>  <Formula> (300)
C2H5NaO3S2

>  <MolWeight> (300)
164.17907

>  <Cat> (300)
S1735

>  <Name> (300)
Mesna (Uromitexan, Mesnex)

>  <Synonyms> (300)
Uromitexan, Mesnex

>  <Target> (300)
Others

>  <Form> (300)
Sodium Salt

>  <CAS> (300)
19767-45-4

>  <URL> (300)
http://www.selleckchem.com/products/Mesna(Uromitexan).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/10092410252D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (301)
301

>  <Formula> (301)
C11H15NO5

>  <MolWeight> (301)
241.2405

>  <Cat> (301)
S1736

>  <Name> (301)
Methocarbamol (Robaxin)

>  <Synonyms> (301)
Robaxin

>  <Target> (301)
Carbonic Anhydrase

>  <Form> (301)
Free Base

>  <CAS> (301)
532-03-6

>  <URL> (301)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/10092410252D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (302)
302

>  <Formula> (302)
C33H30N4O2

>  <MolWeight> (302)
514.6169

>  <Cat> (302)
S1738

>  <Name> (302)
Telmisartan (Micardis)

>  <Synonyms> (302)
Targit

>  <Target> (302)
RAAS

>  <Form> (302)
Free Base

>  <CAS> (302)
144701-48-4

>  <URL> (302)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/10092410252D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (303)
303

>  <Formula> (303)
C10H7N3S

>  <MolWeight> (303)
201.24768

>  <Cat> (303)
S1739

>  <Name> (303)
Thiabendazole

>  <Synonyms> (303)
Mintezol, Equizole

>  <Target> (303)
P450 (e.g. CYP17)

>  <Form> (303)
Free Base

>  <CAS> (303)
148-79-8

>  <URL> (303)
http://www.selleckchem.com/products/Thiabendazole.html

$$$$
MUCINEX (guaifenesin).cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (304)
304

>  <Formula> (304)
C10H14O4

>  <MolWeight> (304)
198.21576

>  <Cat> (304)
S1740

>  <Name> (304)
Guaifenesin (Guaiphenesin)

>  <Synonyms> (304)
Guaiphenesin, Glyceryl guaiacolate

>  <Target> (304)
Others

>  <Form> (304)
Free Base

>  <CAS> (304)
93-14-1

>  <URL> (304)
http://www.selleckchem.com/products/Guaifenesin(Guaiphenesin).html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/10092410252D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (305)
305

>  <Formula> (305)
C15H14N4O

>  <MolWeight> (305)
266.29786

>  <Cat> (305)
S1742

>  <Name> (305)
Nevirapine (Viramune)

>  <Synonyms> (305)
Viramune, BI-RG 587

>  <Target> (305)
Reverse Transcriptase

>  <Form> (305)
Free Base

>  <CAS> (305)
129618-40-2

>  <URL> (305)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/10092410252D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (306)
306

>  <Formula> (306)
C21H26N2O7

>  <MolWeight> (306)
418.44034

>  <Cat> (306)
S1747

>  <Name> (306)
Nimodipine (Nimotop)

>  <Synonyms> (306)
Nimotop

>  <Target> (306)
Autophagy,Calcium Channel

>  <Form> (306)
Free Base

>  <CAS> (306)
66085-59-4

>  <URL> (306)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.9397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    3.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3020    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0926    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5098    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (307)
307

>  <Formula> (307)
C22H31NO3

>  <MolWeight> (307)
357.48644

>  <Cat> (307)
S1754

>  <Name> (307)
Oxybutynin (Ditropan)

>  <Synonyms> (307)
Ditropan, Lyrinel XL, Oxytrol 

>  <Target> (307)
AChR

>  <Form> (307)
Free Base

>  <CAS> (307)
5633-20-5

>  <URL> (307)
http://www.selleckchem.com/products/Oxybutynin(Ditropan).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/10092410252D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C50H46CaF2N2O8

>  <MolWeight> (308)
880.9836464

>  <Cat> (308)
S1759

>  <Name> (308)
Pitavastatin calcium (Livalo)

>  <Synonyms> (308)
Livalo

>  <Target> (308)
HMG-CoA Reductase

>  <Form> (308)
Calcium salt

>  <CAS> (308)
147526-32-7

>  <URL> (308)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (309)
309

>  <Formula> (309)
C5H5N3O

>  <MolWeight> (309)
123.1127

>  <Cat> (309)
S1762

>  <Name> (309)
Pyrazinamide (Pyrazinoic acid amide)

>  <Synonyms> (309)
Pezetamid, Pyrafat, Zinamide, Tebrazid, Pyrafat 

>  <Target> (309)
Antifection

>  <Form> (309)
Free Base

>  <CAS> (309)
98-96-4

>  <URL> (309)
http://www.selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/10092410252D

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   11.1020    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9349    5.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    7.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   14.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   13.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   12.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   11.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   12.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   14.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   10.4018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    9.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    9.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   11.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5426    8.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2997    8.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   11.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5196   11.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8726    1.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    3.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    2.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6109    3.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4872    5.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 17  1  0  0  0  0
 18 24  1  0  0  0  0
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 40 41  2  0  0  0  0
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 49 50  2  0  0  0  0
 50 44  1  0  0  0  0
 45 51  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
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 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (310)
310

>  <Formula> (310)
C46H54N6O8S2

>  <MolWeight> (310)
883.08636

>  <Cat> (310)
S1763

>  <Name> (310)
Quetiapine fumarate (Seroquel)

>  <Synonyms> (310)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR 

>  <Target> (310)
Dopamine Receptor

>  <Form> (310)
Fumarate

>  <CAS> (310)
111974-72-2

>  <URL> (310)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/10092410252D

 42 45  0  0  0  0  0  0  0  0999 V2000
    9.6186    4.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8311    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2560    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    3.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5470    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5088    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8735    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (311)
311

>  <Formula> (311)
C25H28N6O7S3

>  <MolWeight> (311)
620.72082

>  <Cat> (311)
S1768

>  <Name> (311)
Cefditoren pivoxil

>  <Synonyms> (311)
Spectracef , Meiact

>  <Target> (311)
5-alpha Reductase 

>  <Form> (311)
Free Base

>  <CAS> (311)
117467-28-4 

>  <URL> (311)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (312)
312

>  <Formula> (312)
C10H10N4O2S

>  <MolWeight> (312)
250.277

>  <Cat> (312)
S1770

>  <Name> (312)
Sulfadiazine

>  <Synonyms> (312)
Adiazin, Adiazine, Debenal, Liquadiazine

>  <Target> (312)
Antifection

>  <Form> (312)
Free Base

>  <CAS> (312)
68-35-9

>  <URL> (312)
http://www.selleckchem.com/products/Sulfadiazine.html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (313)
313

>  <Formula> (313)
C18H18ClNS

>  <MolWeight> (313)
315.86022

>  <Cat> (313)
S1771

>  <Name> (313)
Chlorprothixene

>  <Synonyms> (313)
Cloxan, Taractan, Truxal

>  <Target> (313)
Dopamine Receptor

>  <Form> (313)
Free Base

>  <CAS> (313)
113-59-7

>  <URL> (313)
http://www.selleckchem.com/products/Chlorprothixene.html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (314)
314

>  <Formula> (314)
C22H24N2O9

>  <MolWeight> (314)
460.43396

>  <Cat> (314)
S1773

>  <Name> (314)
Oxytetracycline (Terramycin)

>  <Synonyms> (314)
Terramycin, Liquamycin

>  <Target> (314)
NULL

>  <Form> (314)
Free Base

>  <CAS> (314)
79-57-2

>  <URL> (314)
http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/10092410252D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (315)
315

>  <Formula> (315)
C5H5N5S

>  <MolWeight> (315)
167.1917

>  <Cat> (315)
S1774

>  <Name> (315)
Thioguanine

>  <Synonyms> (315)
6-Thioguanine

>  <Target> (315)
Others

>  <Form> (315)
Free Base

>  <CAS> (315)
154-42-7

>  <URL> (315)
http://www.selleckchem.com/products/Thioguanine.html

$$$$
Thiotepa.cdx
csChFnd80/10092410252D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (316)
316

>  <Formula> (316)
C6H12N3PS

>  <MolWeight> (316)
189.218341

>  <Cat> (316)
S1775

>  <Name> (316)
Thiotepa (Thioplex)

>  <Synonyms> (316)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide 

>  <Target> (316)
Others

>  <Form> (316)
Free Base

>  <CAS> (316)
52-24-4

>  <URL> (316)
http://www.selleckchem.com/products/Thiotepa(Thioplex).html

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (317)
317

>  <Formula> (317)
C8H10N2S

>  <MolWeight> (317)
166.2434

>  <Cat> (317)
S1777

>  <Name> (317)
Ethionamide

>  <Synonyms> (317)
2-ethylthioisonicotinamide, Trecator SC, Amidazine 

>  <Target> (317)
Antifection

>  <Form> (317)
Free Base

>  <CAS> (317)
536-33-4

>  <URL> (317)
http://www.selleckchem.com/products/Ethionamide.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (318)
318

>  <Formula> (318)
C10H11F3N2O5

>  <MolWeight> (318)
296.1999496

>  <Cat> (318)
S1778

>  <Name> (318)
Trifluridine (Viroptic)

>  <Synonyms> (318)
Viroptic, Trifluorothymidine

>  <Target> (318)
NULL

>  <Form> (318)
Free Base

>  <CAS> (318)
70-00-8

>  <URL> (318)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
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  2  8  1  6  0  0  0
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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
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M  END
>  <Mol_ID> (319)
319

>  <Formula> (319)
C8H12N4O5

>  <MolWeight> (319)
244.20468

>  <Cat> (319)
S1782

>  <Name> (319)
Azacitidine (Vidaza)

>  <Synonyms> (319)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (319)
DNA/RNA Synthesis

>  <Form> (319)
Free Base

>  <CAS> (319)
320-67-2

>  <URL> (319)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  7  8  2  0  0  0  0
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 11  9  1  6  0  0  0
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 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (320)
320

>  <Formula> (320)
C10H13N5O4

>  <MolWeight> (320)
267.24132

>  <Cat> (320)
S1784

>  <Name> (320)
Vidarabine (Vira-A)

>  <Synonyms> (320)
Vira-A

>  <Target> (320)
5-alpha Reductase 

>  <Form> (320)
Free Base

>  <CAS> (320)
5536-17-4

>  <URL> (320)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/10092410252D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 10  3  1  0  0  0  0
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 47  6  1  0  0  0  0
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M  END
>  <Mol_ID> (321)
321

>  <Formula> (321)
C32H32O13S

>  <MolWeight> (321)
656.65368

>  <Cat> (321)
S1787

>  <Name> (321)
Teniposide (Vumon)

>  <Synonyms> (321)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (321)
Topoisomerase

>  <Form> (321)
Free Base

>  <CAS> (321)
29767-20-2

>  <URL> (321)
http://www.selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/10092410252D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (322)
322

>  <Formula> (322)
C43H51N3O11

>  <MolWeight> (322)
785.87854

>  <Cat> (322)
S1790

>  <Name> (322)
Rifaximin (Xifaxan)

>  <Synonyms> (322)
Rifacol, Fatroximin

>  <Target> (322)
DNA/RNA Synthesis

>  <Form> (322)
Free Base

>  <CAS> (322)
80621-81-4

>  <URL> (322)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/10092410252D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (323)
323

>  <Formula> (323)
C25H38O5

>  <MolWeight> (323)
418.56622

>  <Cat> (323)
S1792

>  <Name> (323)
Simvastatin (Zocor)

>  <Synonyms> (323)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (323)
HMG-CoA Reductase

>  <Form> (323)
Free Base

>  <CAS> (323)
79902-63-9

>  <URL> (323)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (324)
324

>  <Formula> (324)
C23H32N2O5

>  <MolWeight> (324)
416.51058

>  <Cat> (324)
S1793

>  <Name> (324)
Ramipril (Altace)

>  <Synonyms> (324)
Tritace

>  <Target> (324)
RAAS

>  <Form> (324)
Free Base

>  <CAS> (324)
87333-19-5

>  <URL> (324)
http://www.selleckchem.com/products/Ramipril(Altace).html

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (325)
325

>  <Formula> (325)
C20H21ClO4

>  <MolWeight> (325)
360.83134

>  <Cat> (325)
S1794

>  <Name> (325)
Fenofibrate (Tricor, Trilipix)

>  <Synonyms> (325)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (325)
NULL

>  <Form> (325)
Free Base

>  <CAS> (325)
49562-28-9

>  <URL> (325)
http://www.selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
RANEXA (ranolazine).cdx
csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (326)
326

>  <Formula> (326)
C24H33N3O4

>  <MolWeight> (326)
427.53652

>  <Cat> (326)
S1799

>  <Name> (326)
Ranolazine (Ranexa)

>  <Synonyms> (326)
Ranexa

>  <Target> (326)
Calcium Channel

>  <Form> (326)
Free Base

>  <CAS> (326)
95635-55-5

>  <URL> (326)
http://www.selleckchem.com/products/Ranolazine(Ranexa).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/10092410252D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (327)
327

>  <Formula> (327)
C13H23ClN4O3S

>  <MolWeight> (327)
350.86472

>  <Cat> (327)
S1801

>  <Name> (327)
Ranitidine Hydrochloride

>  <Synonyms> (327)
AH19065

>  <Target> (327)
Histamine Receptor antagonist

>  <Form> (327)
Hydrochloride

>  <CAS> (327)
66357-59-3

>  <URL> (327)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acipimox.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (328)
328

>  <Formula> (328)
C6H6N2O3

>  <MolWeight> (328)
154.12344

>  <Cat> (328)
S1806

>  <Name> (328)
Acipimox 

>  <Synonyms> (328)
K-9321, Olbemox, Olbetam

>  <Target> (328)
Others

>  <Form> (328)
Free Base

>  <CAS> (328)
51037-30-0

>  <URL> (328)
http://www.selleckchem.com/products/Acipimox.html

$$$$
Acyclovir.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (329)
329

>  <Formula> (329)
C8H11N5O3

>  <MolWeight> (329)
225.20464

>  <Cat> (329)
S1807

>  <Name> (329)
Acyclovir (Aciclovir)

>  <Synonyms> (329)
Aciclovir, Acycloguanosine, Zovirax 

>  <Target> (329)
Antifection

>  <Form> (329)
Free Base

>  <CAS> (329)
59277-89-3 

>  <URL> (329)
http://www.selleckchem.com/products/Acyclovir(Aciclovir).html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (330)
330

>  <Formula> (330)
C17H18N2O6

>  <MolWeight> (330)
346.33462

>  <Cat> (330)
S1808

>  <Name> (330)
Nifedipine (Adalat)

>  <Synonyms> (330)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia 

>  <Target> (330)
Calcium Channel

>  <Form> (330)
Free Base

>  <CAS> (330)
21829-25-4

>  <URL> (330)
http://www.selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (331)
331

>  <Formula> (331)
C6H9Cl2N7O

>  <MolWeight> (331)
266.08796

>  <Cat> (331)
S1811

>  <Name> (331)
Amiloride HCl

>  <Synonyms> (331)
N/A

>  <Target> (331)
Sodium Channel,Calcium Channel

>  <Form> (331)
Hydrochloride

>  <CAS> (331)
2016-88-8

>  <URL> (331)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
Amlodipine besylate.cdx
csChFnd80/10092410252D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119    1.4428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3538    2.4451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1413    1.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6562    3.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0513    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
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 34 29  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (332)
332

>  <Formula> (332)
C26H31ClN2O8S

>  <MolWeight> (332)
567.05094

>  <Cat> (332)
S1813

>  <Name> (332)
Amlodipine besylate (Norvasc)

>  <Synonyms> (332)
N/A

>  <Target> (332)
Calcium Channel

>  <Form> (332)
Besylate

>  <CAS> (332)
111470-99-6

>  <URL> (332)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/10092410252D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (333)
333

>  <Formula> (333)
C9H5Cl2NO

>  <MolWeight> (333)
214.0481

>  <Cat> (333)
S1839

>  <Name> (333)
Chloroxine

>  <Synonyms> (333)
Capitrol

>  <Target> (333)
Antifection

>  <Form> (333)
Free Base

>  <CAS> (333)
773-76-2

>  <URL> (333)
http://www.selleckchem.com/products/Chloroxine.html

$$$$
CEENU (lomustine).cdx
csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C9H16ClN3O2

>  <MolWeight> (334)
233.69524

>  <Cat> (334)
S1840

>  <Name> (334)
Lomustine (CeeNU)

>  <Synonyms> (334)
CCNU 

>  <Target> (334)
DNA/RNA Synthesis

>  <Form> (334)
Free Base

>  <CAS> (334)
13010-47-4

>  <URL> (334)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

$$$$
CHENIX (chenodiol).cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8101    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    8.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
  8 19  1  6  0  0  0
  5 20  1  1  0  0  0
  4 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (335)
335

>  <Formula> (335)
C24H40O4

>  <MolWeight> (335)
392.572

>  <Cat> (335)
S1843

>  <Name> (335)
Chenodeoxycholic acid

>  <Synonyms> (335)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid 

>  <Target> (335)
NULL

>  <Form> (335)
Free Base

>  <CAS> (335)
474-25-9 

>  <URL> (335)
http://www.selleckchem.com/products/Chenodeoxycholic-acid.html

$$$$
cimetidine.cdx
csChFnd80/10092410252D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (336)
336

>  <Formula> (336)
C10H16N6S

>  <MolWeight> (336)
252.33924

>  <Cat> (336)
S1845

>  <Name> (336)
Cimetidine (Tagamet)

>  <Synonyms> (336)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil 

>  <Target> (336)
NULL

>  <Form> (336)
Free Base

>  <CAS> (336)
51481-61-9

>  <URL> (336)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
clemastine fumarate.cdx
csChFnd80/10092410252D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (337)
337

>  <Formula> (337)
C25H30ClNO5

>  <MolWeight> (337)
459.9624

>  <Cat> (337)
S1847

>  <Name> (337)
Clemastine Fumarate

>  <Synonyms> (337)
Tavist, Agasten 

>  <Target> (337)
Histamine Receptor

>  <Form> (337)
Fumarate

>  <CAS> (337)
14976-57-9

>  <URL> (337)
http://www.selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Daidzein.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (338)
338

>  <Formula> (338)
C15H10O4

>  <MolWeight> (338)
254.2375

>  <Cat> (338)
S1849

>  <Name> (338)
Daidzein

>  <Synonyms> (338)
N/A

>  <Target> (338)
Others

>  <Form> (338)
Free Base

>  <CAS> (338)
486-66-8 

>  <URL> (338)
http://www.selleckchem.com/products/Daidzein.html

$$$$
Methylthiouracil.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (339)
339

>  <Formula> (339)
C5H6N2OS

>  <MolWeight> (339)
142.17894

>  <Cat> (339)
S3138

>  <Name> (339)
Methylthiouracil

>  <Synonyms> (339)
N/A

>  <Target> (339)
Others

>  <Form> (339)
Free Base

>  <CAS> (339)
20547

>  <URL> (339)
http://www.selleckchem.com/products/methylthiouracil.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (340)
340

>  <Formula> (340)
C6H7N3O

>  <MolWeight> (340)
137.13928

>  <Cat> (340)
S1937

>  <Name> (340)
Isoniazid (Tubizid)

>  <Synonyms> (340)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (340)
Angiogenesis

>  <Form> (340)
Free Base

>  <CAS> (340)
54-85-3

>  <URL> (340)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    6.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 13 27  1  6  0  0  0
M  END
>  <Mol_ID> (341)
341

>  <Formula> (341)
C18H20FN3O4

>  <MolWeight> (341)
361.3675032

>  <Cat> (341)
S1940

>  <Name> (341)
Levofloxacin (Levaquin)

>  <Synonyms> (341)
Fluoroquinolone

>  <Target> (341)
Topoisomerase

>  <Form> (341)
Free Base

>  <CAS> (341)
100986-85-4

>  <URL> (341)
http://www.selleckchem.com/products/Levofloxacin(Levaquin).html

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/10092410252D

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    7.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4606    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (342)
342

>  <Formula> (342)
C24H32N2O9

>  <MolWeight> (342)
492.51888

>  <Cat> (342)
S1941

>  <Name> (342)
Enalapril maleate (Vasotec)

>  <Synonyms> (342)
Glioten, Renitec 

>  <Target> (342)
Opioid Receptor

>  <Form> (342)
Maleate

>  <CAS> (342)
76095-16-4

>  <URL> (342)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/10092410252D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (343)
343

>  <Formula> (343)
C11H8O2

>  <MolWeight> (343)
172.18002

>  <Cat> (343)
S1949

>  <Name> (343)
Menadione

>  <Synonyms> (343)
Vitamin K3

>  <Target> (343)
DNA/RNA Synthesis,phosphatase

>  <Form> (343)
Free Base

>  <CAS> (343)
58-27-5

>  <URL> (343)
http://www.selleckchem.com/products/Menadione.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/10092410252D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (344)
344

>  <Formula> (344)
C4H12ClN5

>  <MolWeight> (344)
165.62458

>  <Cat> (344)
S1950

>  <Name> (344)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (344)
Glucophage, Riomet, Diabex

>  <Target> (344)
Others

>  <Form> (344)
Hydrochloride

>  <CAS> (344)
1115-70-4

>  <URL> (344)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/10092410252D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (345)
345

>  <Formula> (345)
C12H8O4

>  <MolWeight> (345)
216.18952

>  <Cat> (345)
S1952

>  <Name> (345)
Methoxsalen (Oxsoralen)

>  <Synonyms> (345)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (345)
P450 (e.g. CYP17)

>  <Form> (345)
Free Base

>  <CAS> (345)
298-81-7

>  <URL> (345)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Miconazole nitrate.cdx
csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5248    1.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373    2.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7373    3.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9455    1.6212    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C18H15Cl4N3O4

>  <MolWeight> (346)
479.1414

>  <Cat> (346)
S1956

>  <Name> (346)
Miconazole nitrate

>  <Synonyms> (346)
Fungisdin, Albistat, Andergin, Daktacort

>  <Target> (346)
Antifection

>  <Form> (346)
Nitrate 

>  <CAS> (346)
22832-87-7

>  <URL> (346)
http://www.selleckchem.com/products/Miconazole-nitrate.html

$$$$
MYSOLINE (primidone).cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  5 16  2  0  0  0  0
M  END
>  <Mol_ID> (347)
347

>  <Formula> (347)
C12H14N2O2

>  <MolWeight> (347)
218.25176

>  <Cat> (347)
S1965

>  <Name> (347)
Primidone (Mysoline)

>  <Synonyms> (347)
Mysoline, Neurosyn, Mylepsin

>  <Target> (347)
Sodium Channel

>  <Form> (347)
Free Base

>  <CAS> (347)
125-33-7

>  <URL> (347)
http://www.selleckchem.com/products/Primidone(Mysoline).html

$$$$
Nefiracetam.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C14H18N2O2

>  <MolWeight> (348)
246.30492

>  <Cat> (348)
S1969

>  <Name> (348)
Nefiracetam (Translon)

>  <Synonyms> (348)
DM 9384, Translon, DZL-221

>  <Target> (348)
GABA Receptor

>  <Form> (348)
Free Base

>  <CAS> (348)
77191-36-7

>  <URL> (348)
http://www.selleckchem.com/products/Nefiracetam(Translon).html

$$$$
Nicorandil.cdx
csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C8H9N3O4

>  <MolWeight> (349)
211.17476

>  <Cat> (349)
S1971

>  <Name> (349)
Nicorandil (Ikorel)

>  <Synonyms> (349)
SG-75

>  <Target> (349)
Potassium Channel

>  <Form> (349)
Free Base

>  <CAS> (349)
65141-46-0

>  <URL> (349)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/10092410252D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C32H37NO8

>  <MolWeight> (350)
563.63808

>  <Cat> (350)
S1972

>  <Name> (350)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (350)
Istubal

>  <Target> (350)
Estrogen/progestogen Receptor

>  <Form> (350)
Citrate

>  <CAS> (350)
54965-24-1

>  <URL> (350)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    6.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  6  0  0  0
  3 14  1  6  0  0  0
  2 15  1  1  0  0  0
  5 16  1  6  0  0  0
  9 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C18H24BrNO4

>  <MolWeight> (351)
398.29146

>  <Cat> (351)
S1978

>  <Name> (351)
Methscopolamine (Pamine)

>  <Synonyms> (351)
N/A 

>  <Target> (351)
AChR

>  <Form> (351)
quaternary-N bromide salt

>  <CAS> (351)
155-41-9

>  <URL> (351)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  2  0  0  0  0
M  END
>  <Mol_ID> (352)
352

>  <Formula> (352)
C7H10N2OS

>  <MolWeight> (352)
170.2321

>  <Cat> (352)
S1988

>  <Name> (352)
Propylthiouracil

>  <Synonyms> (352)
6-n-Propylthiouracil

>  <Target> (352)
Others

>  <Form> (352)
Free Base

>  <CAS> (352)
51-52-5

>  <URL> (352)
http://www.selleckchem.com/products/Propylthiouracil.html

$$$$
untitled.cdx
csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.7104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    3.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8466    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 19  1  0  0  0  0
 18 22  2  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
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 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (353)
353

>  <Formula> (353)
C23H23ClFNO5

>  <MolWeight> (353)
447.8838232

>  <Cat> (353)
S2001

>  <Name> (353)
Elvitegravir (GS-9137)

>  <Synonyms> (353)
N/A 

>  <Target> (353)
Integrase 

>  <Form> (353)
Free Base

>  <CAS> (353)
697761-98-1

>  <URL> (353)
http://www.selleckchem.com/products/Elvitegravir.html

$$$$
untitled.cdx
csChFnd80/10092410252D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4493    2.3900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4358    3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1774    3.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0454    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    2.4592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    3.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0454    4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2324    5.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (354)
354

>  <Formula> (354)
C29H41F2N5O

>  <MolWeight> (354)
513.6655464

>  <Cat> (354)
S2003

>  <Name> (354)
Maraviroc

>  <Synonyms> (354)
UK-427857, Celsentri 

>  <Target> (354)
CCR5 

>  <Form> (354)
Free Base

>  <CAS> (354)
376348-65-1

>  <URL> (354)
http://www.selleckchem.com/products/Maraviroc.html

$$$$
Raltegravir.cdx
csChFnd80/10092410252D

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   18.1356    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9232    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3439    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 25  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (355)
355

>  <Formula> (355)
C20H21FN6O5

>  <MolWeight> (355)
444.4163432

>  <Cat> (355)
S2005

>  <Name> (355)
Raltegravir (MK-0518)

>  <Synonyms> (355)
Isentress 

>  <Target> (355)
Integrase

>  <Form> (355)
Free Base

>  <CAS> (355)
518048-05-0

>  <URL> (355)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (356)
356

>  <Formula> (356)
C12H13ClN4

>  <MolWeight> (356)
248.71142

>  <Cat> (356)
S2006

>  <Name> (356)
Pyrimethamine

>  <Synonyms> (356)
Daraprim

>  <Target> (356)
NULL

>  <Form> (356)
Free Base

>  <CAS> (356)
58-14-0

>  <URL> (356)
http://www.selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.2124    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.3466    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (357)
357

>  <Formula> (357)
C20H17FO3S

>  <MolWeight> (357)
356.4105832

>  <Cat> (357)
S2007

>  <Name> (357)
Sulindac (Clinoril)

>  <Synonyms> (357)
Clinoril, Aflodac, Sulreuma

>  <Target> (357)
NULL

>  <Form> (357)
Free Base

>  <CAS> (357)
38194-50-2

>  <URL> (357)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Silibinin.cdx
csChFnd80/10092410252D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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M  END
>  <Mol_ID> (358)
358

>  <Formula> (358)
C25H22O10

>  <MolWeight> (358)
482.43618

>  <Cat> (358)
S2357

>  <Name> (358)
Silibinin (Silybin)

>  <Synonyms> (358)
Silybin

>  <Target> (358)
Others

>  <Form> (358)
Free Base

>  <CAS> (358)
22888-70-6

>  <URL> (358)
http://www.selleckchem.com/products/Silibinin(Silybin).html

$$$$
Silymarin.cdx
csChFnd80/10092410252D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    3.4976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8927    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (359)
359

>  <Formula> (359)
C25H22O10

>  <MolWeight> (359)
482.43618

>  <Cat> (359)
S2358

>  <Name> (359)
Silymarin (Silybin B)

>  <Synonyms> (359)
Silybin B, Silibinin B

>  <Target> (359)
NULL

>  <Form> (359)
Free Base

>  <CAS> (359)
65666-07-1

>  <URL> (359)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Sinomenine.cdx
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  6  0  0  0
  7 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (360)
360

>  <Formula> (360)
C19H23NO4

>  <MolWeight> (360)
329.39022

>  <Cat> (360)
S2359

>  <Name> (360)
Sinomenine (Cucoline)

>  <Synonyms> (360)
Cucoline, Kukoline, Coculine, Sabianine A 

>  <Target> (360)
Others

>  <Form> (360)
Free Base

>  <CAS> (360)
115-53-7

>  <URL> (360)
http://www.selleckchem.com/products/Sinomenine(Cucoline).html

$$$$
Synephrine.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (361)
361

>  <Formula> (361)
C9H13NO2

>  <MolWeight> (361)
167.20502

>  <Cat> (361)
S2362

>  <Name> (361)
Synephrine (Oxedrine)

>  <Synonyms> (361)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine 

>  <Target> (361)
Androgen Receptor

>  <Form> (361)
Free Base

>  <CAS> (361)
34520

>  <URL> (361)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

$$$$
Tanshinone I.cdx
csChFnd80/10092410252D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (362)
362

>  <Formula> (362)
C18H12O3

>  <MolWeight> (362)
276.28608

>  <Cat> (362)
S2364

>  <Name> (362)
Tanshinone I

>  <Synonyms> (362)
N/A

>  <Target> (362)
Others

>  <Form> (362)
Free Base

>  <CAS> (362)
568-73-0

>  <URL> (362)
http://www.selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/10092410252D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (363)
363

>  <Formula> (363)
C19H18O3

>  <MolWeight> (363)
294.34442

>  <Cat> (363)
S2365

>  <Name> (363)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (363)
Tanshinone B, Tanshinone II

>  <Target> (363)
Lipase

>  <Form> (363)
Free Base

>  <CAS> (363)
568-72-9

>  <URL> (363)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/10092410252D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C33H42O19

>  <MolWeight> (364)
742.67518

>  <Cat> (364)
S2369

>  <Name> (364)
Troxerutin

>  <Synonyms> (364)
Trihydroxyethylrutin, Troxerutin

>  <Target> (364)
Thrombin

>  <Form> (364)
Free Base

>  <CAS> (364)
7085-55-4

>  <URL> (364)
http://www.selleckchem.com/products/Troxerutin.html

$$$$

csChFnd80/10092410252D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 22 25  1  1  0  0  0
 18 26  1  1  0  0  0
  9 27  1  1  0  0  0
  5 28  1  1  0  0  0
  2 29  1  1  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 21 33  1  6  0  0  0
 17 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (365)
365

>  <Formula> (365)
C30H48O3

>  <MolWeight> (365)
456.70032

>  <Cat> (365)
S2370

>  <Name> (365)
Ursolic acid (Malol)

>  <Synonyms> (365)
Malol, Prunol, Urson

>  <Target> (365)
Others

>  <Form> (365)
Free Base

>  <CAS> (365)
77-52-1

>  <URL> (365)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4388    4.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    5.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8776    6.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    3.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6797    4.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2470    6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5449    2.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4817    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491    4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132    5.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    2.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    1.4463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  1  0  0  0
 10 23  1  6  0  0  0
 15 24  1  6  0  0  0
 19 25  1  6  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (366)
366

>  <Formula> (366)
C21H27ClN2O3

>  <MolWeight> (366)
390.90368

>  <Cat> (366)
S2373

>  <Name> (366)
Yohimbine hydrochloride (Antagonil)

>  <Synonyms> (366)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride 

>  <Target> (366)
NULL

>  <Form> (366)
Hydrochloride

>  <CAS> (366)
65-19-0 

>  <URL> (366)
http://www.selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

$$$$
5-HTP.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    4.8963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8933    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    7.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    6.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    4.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (367)
367

>  <Formula> (367)
C11H12N2O3

>  <MolWeight> (367)
220.22458

>  <Cat> (367)
S2374

>  <Name> (367)
5-hydroxytryptophan (5-HTP)

>  <Synonyms> (367)
N/A 

>  <Target> (367)
Others

>  <Form> (367)
Free Base

>  <CAS> (367)
56-69-9

>  <URL> (367)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

$$$$
Aloin.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (368)
368

>  <Formula> (368)
C21H22O9

>  <MolWeight> (368)
418.39398

>  <Cat> (368)
S2375

>  <Name> (368)
Aloin (Barbaloin)

>  <Synonyms> (368)
Barbaloin

>  <Target> (368)
Tyrosinase

>  <Form> (368)
Free Base

>  <CAS> (368)
1415-73-2 

>  <URL> (368)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/10092410252D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (369)
369

>  <Formula> (369)
C42H65NO16

>  <MolWeight> (369)
839.9626

>  <Cat> (369)
S2376

>  <Name> (369)
Ammonium Glycyrrhizinate (AMGZ)

>  <Synonyms> (369)
AMGZ

>  <Target> (369)
Dehydrogenase

>  <Form> (369)
Glycyrrhizic acid salt

>  <CAS> (369)
1407-03-0

>  <URL> (369)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    5.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   11.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (370)
370

>  <Formula> (370)
C21H30BrNO4

>  <MolWeight> (370)
440.3712

>  <Cat> (370)
S2378

>  <Name> (370)
Butylscopolamine bromide (Scopolamine butylb

>  <Synonyms> (370)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (370)
Others

>  <Form> (370)
Bromide

>  <CAS> (370)
149-64-4

>  <URL> (370)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).html

$$$$
Dioscin.cdx
csChFnd80/10092410252D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (371)
371

>  <Formula> (371)
C45H72O16

>  <MolWeight> (371)
869.04358

>  <Cat> (371)
S2379

>  <Name> (371)
Dioscin (Collettiside III)

>  <Synonyms> (371)
Collettiside III, CCRIS 4123 

>  <Target> (371)
Others

>  <Form> (371)
Free Base

>  <CAS> (371)
19057-60-4 

>  <URL> (371)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (372)
372

>  <Formula> (372)
C16H12O6

>  <MolWeight> (372)
300.26288

>  <Cat> (372)
S2380

>  <Name> (372)
Diosmetin (Luteolin 4-methyl ether)

>  <Synonyms> (372)
Luteolin 4-methyl ether

>  <Target> (372)
P450 (e.g. CYP17)

>  <Form> (372)
Free Base

>  <CAS> (372)
520-34-3

>  <URL> (372)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
D-Mannitol.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (373)
373

>  <Formula> (373)
C6H14O6

>  <MolWeight> (373)
182.17176

>  <Cat> (373)
S2381

>  <Name> (373)
D-Mannitol (Osmitrol)

>  <Synonyms> (373)
Mannitol, Osmitrol, Osmofundin

>  <Target> (373)
Others

>  <Form> (373)
Free Base

>  <CAS> (373)
69-65-8 

>  <URL> (373)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

$$$$
Gastrodin.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (374)
374

>  <Formula> (374)
C13H18O7

>  <MolWeight> (374)
286.27782

>  <Cat> (374)
S2383

>  <Name> (374)
Gastrodin (Gastrodine)

>  <Synonyms> (374)
Gastrodine

>  <Target> (374)
Others

>  <Form> (374)
Free Base

>  <CAS> (374)
62499-27-8 

>  <URL> (374)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Hematoxylin.cdx
csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    6.7161    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409    2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    4.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3492    3.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3492    0.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578    5.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578    1.7450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  2  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 10 20  1  0  0  0  0
  9 21  1  0  0  0  0
  1 22  1  6  0  0  0
  2 23  1  6  0  0  0
M  END
>  <Mol_ID> (375)
375

>  <Formula> (375)
C16H14O6

>  <MolWeight> (375)
302.27876

>  <Cat> (375)
S2384

>  <Name> (375)
Hematoxylin (Hydroxybrazilin)

>  <Synonyms> (375)
Hydroxybrazilin, Natural Black 1

>  <Target> (375)
Others

>  <Form> (375)
Free Base

>  <CAS> (375)
517-28-2

>  <URL> (375)
http://www.selleckchem.com/products/Hematoxylin(Hydroxybrazilin).html

$$$$
Indirubin.cdx
csChFnd80/10092410252D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (376)
376

>  <Formula> (376)
C16H10N2O2

>  <MolWeight> (376)
262.2628

>  <Cat> (376)
S2386

>  <Name> (376)
Indirubin

>  <Synonyms> (376)
N/A

>  <Target> (376)
GSK-3

>  <Form> (376)
Free Base

>  <CAS> (376)
479-41-4 

>  <URL> (376)
http://www.selleckchem.com/products/Indirubin.html

$$$$

csChFnd80/10092410252D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    7.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7027   10.7620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.9069    6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7090   11.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7090    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3486   12.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   12.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   11.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    6.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    6.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0840    8.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    7.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   10.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    3.0474    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 28 33  1  6  0  0  0
  9 34  1  1  0  0  0
 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  1  0  0  0
  7 41  1  1  0  0  0
  8 42  1  1  0  0  0
 33 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (377)
377

>  <Formula> (377)
C32H45BrN2O8

>  <MolWeight> (377)
665.6123

>  <Cat> (377)
S2387

>  <Name> (377)
Lappaconite Hydrobromide

>  <Synonyms> (377)
N/A

>  <Target> (377)
Others

>  <Form> (377)
Hydrobromide

>  <CAS> (377)
97792-45-5 

>  <URL> (377)
http://www.selleckchem.com/products/Lappaconite-Hydrobromide.html

$$$$
L-carnitine.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (378)
378

>  <Formula> (378)
C7H15NO3

>  <MolWeight> (378)
161.1989

>  <Cat> (378)
S2388

>  <Name> (378)
L-carnitine (Levocarnitine)

>  <Synonyms> (378)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (378)
Others

>  <Form> (378)
quaternary-N  salt

>  <CAS> (378)
541-15-1

>  <URL> (378)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/10092410252D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (379)
379

>  <Formula> (379)
C27H34O14

>  <MolWeight> (379)
582.55046

>  <Cat> (379)
S2389

>  <Name> (379)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (379)
Naringin DC

>  <Target> (379)
Phospholipase (e.g. PLA)

>  <Form> (379)
Free Base

>  <CAS> (379)
18916-17-1

>  <URL> (379)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (380)
380

>  <Formula> (380)
C20H22O8

>  <MolWeight> (380)
390.38388

>  <Cat> (380)
S2390

>  <Name> (380)
Polydatin(Piceid)

>  <Synonyms> (380)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (380)
Phospholipase (e.g. PLA)

>  <Form> (380)
Free Base

>  <CAS> (380)
65914-17-2

>  <URL> (380)
http://www.selleckchem.com/products/Polydatin(Piceid).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/10092410252D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6903    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (381)
381

>  <Formula> (381)
C34H56N2O12

>  <MolWeight> (381)
684.81464

>  <Cat> (381)
S1856

>  <Name> (381)
Metoprolol tartrate

>  <Synonyms> (381)
N/A

>  <Target> (381)
Adrenergic Receptor

>  <Form> (381)
Tartrate

>  <CAS> (381)
392-17-7

>  <URL> (381)
http://www.selleckchem.com/products/metoprolol-tartrate.html

$$$$
Nimesulide.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (382)
382

>  <Formula> (382)
C13H12N2O5S

>  <MolWeight> (382)
308.30978

>  <Cat> (382)
S2040

>  <Name> (382)
Nimesulide

>  <Synonyms> (382)
N/A

>  <Target> (382)
COX

>  <Form> (382)
Free Base

>  <CAS> (382)
51803-78-2

>  <URL> (382)
http://www.selleckchem.com/products/nimesulide.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/10092410252D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (383)
383

>  <Formula> (383)
C12H19NO10

>  <MolWeight> (383)
337.27996

>  <Cat> (383)
S2615

>  <Name> (383)
Noradrenaline bitartrate monohydrate (Levoph

>  <Synonyms> (383)
N/A 

>  <Target> (383)
Adrenergic Receptor

>  <Form> (383)
bitartrate monohydrate

>  <CAS> (383)
108341-18-0

>  <URL> (383)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Orphenadrine citrate.cdx
csChFnd80/10092410252D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.8098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6500    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8341    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  2  0  0  0  0
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 14  1  1  0  0  0  0
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 19  4  1  0  0  0  0
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 25 26  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (384)
384

>  <Formula> (384)
C24H31NO8

>  <MolWeight> (384)
461.50484

>  <Cat> (384)
S2054

>  <Name> (384)
Orphenadrine citrate (Norflex)

>  <Synonyms> (384)
N/A 

>  <Target> (384)
AChR

>  <Form> (384)
Citrate

>  <CAS> (384)
4682-36-4

>  <URL> (384)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/10092410252D

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.7229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6995    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4871    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    7.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
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 11 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7  8  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 14 31  1  6  0  0  0
  9 32  1  6  0  0  0
 10 33  1  1  0  0  0
 10 34  1  6  0  0  0
 12 35  1  6  0  0  0
M  END
>  <Mol_ID> (385)
385

>  <Formula> (385)
C22H28N2O11

>  <MolWeight> (385)
496.46452

>  <Cat> (385)
S2052

>  <Name> (385)
Oxytetracycline dihydrate

>  <Synonyms> (385)
N/A

>  <Target> (385)
Others

>  <Form> (385)
Dihydrate

>  <CAS> (385)
6153-64-6

>  <URL> (385)
http://www.selleckchem.com/products/oxytetracycline-dihydrate.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
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 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (386)
386

>  <Formula> (386)
C19H21ClN2O3S

>  <MolWeight> (386)
392.89964

>  <Cat> (386)
S2046

>  <Name> (386)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (386)
N/A 

>  <Target> (386)
P450 (e.g. CYP17)

>  <Form> (386)
Hydrochloride

>  <CAS> (386)
112529-15-4

>  <URL> (386)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
Pramiracetam.cdx
csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    3.5568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3092    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7257    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (387)
387

>  <Formula> (387)
C14H27N3O2

>  <MolWeight> (387)
269.38308

>  <Cat> (387)
S2594

>  <Name> (387)
Pramiracetam

>  <Synonyms> (387)
N/A

>  <Target> (387)
Others

>  <Form> (387)
Free Base

>  <CAS> (387)
68497-62-1

>  <URL> (387)
http://www.selleckchem.com/products/pramiracetam.html

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.6280    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4198    4.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.8404    3.0234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726    4.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (388)
388

>  <Formula> (388)
C16H13Cl3N2OS

>  <MolWeight> (388)
387.71122

>  <Cat> (388)
S1910

>  <Name> (388)
Tioconazole

>  <Synonyms> (388)
N/A

>  <Target> (388)
Antifection

>  <Form> (388)
Free Base

>  <CAS> (388)
65899-73-2

>  <URL> (388)
http://www.selleckchem.com/products/tioconazole.html

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    3.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4558    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (389)
389

>  <Formula> (389)
C13H21ClN6O4

>  <MolWeight> (389)
360.79664

>  <Cat> (389)
S1876

>  <Name> (389)
Valaciclovir HCl

>  <Synonyms> (389)
N/A

>  <Target> (389)
Antifection

>  <Form> (389)
Hydrochloride

>  <CAS> (389)
124832-27-5 

>  <URL> (389)
http://www.selleckchem.com/products/valaciclovir-hcl.html

$$$$
PHA-848125.cdx
csChFnd80/10092410252D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8387   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    9.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   12.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409   13.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    9.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422    8.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    8.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559    7.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
>  <Mol_ID> (390)
390

>  <Formula> (390)
C25H32N8O

>  <MolWeight> (390)
460.57458

>  <Cat> (390)
S2751

>  <Name> (390)
PHA-848125

>  <Synonyms> (390)
N/A

>  <Target> (390)
CDK

>  <Form> (390)
Free Base

>  <CAS> (390)
802539-81-7

>  <URL> (390)
http://www.selleckchem.com/products/pha-848125.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (391)
391

>  <Formula> (391)
C15H17FN4O3

>  <MolWeight> (391)
320.3188832

>  <Cat> (391)
S1756

>  <Name> (391)
Enoxacin (Penetrex)

>  <Synonyms> (391)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (391)
Topoisomerase

>  <Form> (391)
Free Base

>  <CAS> (391)
74011-58-8

>  <URL> (391)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
CAPITAL SOLEIL 15 (avobenzone ).cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
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392

>  <Formula> (392)
C20H22O3

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>  <Cat> (392)
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>  <Name> (392)
Avobenzone (Parsol 1789)

>  <Synonyms> (392)
Eusolex 9020, Escalol 517, Parsol 1789 

>  <Target> (392)
Others

>  <Form> (392)
Free Base

>  <CAS> (392)
70356-09-1

>  <URL> (392)
http://www.selleckchem.com/products/Avobenzone(Parsol-1789).html

$$$$
AT13387.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (393)
393

>  <Formula> (393)
C24H31N3O3

>  <MolWeight> (393)
409.52124

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S1163

>  <Name> (393)
Onalespib (AT13387)

>  <Synonyms> (393)
N/A

>  <Target> (393)
HSP

>  <Form> (393)
Free Base

>  <CAS> (393)
912999-49-6

>  <URL> (393)
http://www.selleckchem.com/products/at13387.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/10092410252D

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394

>  <Formula> (394)
C20H20N4O3

>  <MolWeight> (394)
364.3978

>  <Cat> (394)
S1159

>  <Name> (394)
Ganetespib (STA-9090)

>  <Synonyms> (394)
N/A 

>  <Target> (394)
HSP

>  <Form> (394)
Free Base

>  <CAS> (394)
888216-25-9

>  <URL> (394)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
Lapatinib freebase.cdx
csChFnd80/10092410252D

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395

>  <Formula> (395)
C29H26ClFN4O4S

>  <MolWeight> (395)
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>  <Cat> (395)
S2111

>  <Name> (395)
Lapatinib

>  <Synonyms> (395)
N/A

>  <Target> (395)
EGFR, HER2

>  <Form> (395)
Free Base

>  <CAS> (395)
231277-92-2

>  <URL> (395)
http://www.selleckchem.com/products/lapatinib.html

$$$$
PA-824.cdx
csChFnd80/10092410252D

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PA-824

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Antifection

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>  <CAS> (396)
187235-37-6

>  <URL> (396)
http://www.selleckchem.com/products/pa-824.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (397)
397

>  <Formula> (397)
C25H30ClI2NO3

>  <MolWeight> (397)
681.77254

>  <Cat> (397)
S1979

>  <Name> (397)
Amiodarone HCl

>  <Synonyms> (397)
N/A

>  <Target> (397)
Potassium Channel

>  <Form> (397)
Hydrochloride

>  <CAS> (397)
19774-82-4

>  <URL> (397)
http://www.selleckchem.com/products/amiodarone-hcl.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (398)
398

>  <Formula> (398)
C18H24FN3O6S

>  <MolWeight> (398)
429.4630632

>  <Cat> (398)
S1855

>  <Name> (398)
Pefloxacin mesylate

>  <Synonyms> (398)
N/A

>  <Target> (398)
Antifection

>  <Form> (398)
Mesylate

>  <CAS> (398)
70458-95-6

>  <URL> (398)
http://www.selleckchem.com/products/pefloxacin-mesylate.html

$$$$
Dalcetrapib£¨JTT-705£©.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (399)
399

>  <Formula> (399)
C23H35NO2S

>  <MolWeight> (399)
389.5945

>  <Cat> (399)
S2772

>  <Name> (399)
Dalcetrapib£¨JTT-705£©

>  <Synonyms> (399)
N/A 

>  <Target> (399)
CETP 

>  <Form> (399)
Free Base

>  <CAS> (399)
211513-37-0

>  <URL> (399)
http://www.selleckchem.com/products/dalcetrapib-jtt-705.html

$$$$
CUDC-907.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (400)
400

>  <Formula> (400)
C23H24N8O4S

>  <MolWeight> (400)
508.55286

>  <Cat> (400)
S2759

>  <Name> (400)
CUDC-907

>  <Synonyms> (400)
N/A

>  <Target> (400)
HDAC, PI3K

>  <Form> (400)
Free Base

>  <CAS> (400)
1339928-25-4

>  <URL> (400)
http://www.selleckchem.com/products/cudc-907.html

$$$$
MK-2048.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (401)
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Free Base

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869901-69-9

>  <URL> (401)
http://www.selleckchem.com/products/mk-2048.html

$$$$
CPI-613.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (402)
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CPI-613

>  <Synonyms> (402)
N/A

>  <Target> (402)
Dehydrogenase 

>  <Form> (402)
Free Base

>  <CAS> (402)
95809-78-2

>  <URL> (402)
http://www.selleckchem.com/products/cpi-613.html

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (403)
403

>  <Formula> (403)
C19H17ClN2O3

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S2787

>  <Name> (403)
Laquinimod (ABR-215062)

>  <Synonyms> (403)
N/A 

>  <Target> (403)
Immunology & Inflammation related

>  <Form> (403)
Free Base

>  <CAS> (403)
248281-84-7

>  <URL> (403)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (404)
404

>  <Formula> (404)
C20H24N4O4

>  <MolWeight> (404)
384.42896

>  <Cat> (404)
S2790

>  <Name> (404)
Istradefylline (KW-6002)

>  <Synonyms> (404)
N/A

>  <Target> (404)
Adenosine Receptor

>  <Form> (404)
Free Base

>  <CAS> (404)
155270-99-8

>  <URL> (404)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/10092410252D

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262352-17-0

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http://www.selleckchem.com/products/torcetrapib-cp-529414.html

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Cannabinoid Receptor 

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168273-06-1

>  <URL> (406)
http://www.selleckchem.com/products/rimonabant-sr141716.html

$$$$
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183133-96-2

>  <URL> (407)
http://www.selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
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 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (408)
408

>  <Formula> (408)
C12H17NO3

>  <MolWeight> (408)
223.26828

>  <Cat> (408)
S3023

>  <Name> (408)
Bufexamac

>  <Synonyms> (408)
N/A 

>  <Target> (408)
HDAC 

>  <Form> (408)
Free Base

>  <CAS> (408)
2438-72-4

>  <URL> (408)
http://www.selleckchem.com/products/bufexamac.html

$$$$
Lamotrigine.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  6  9  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (409)
409

>  <Formula> (409)
C9H7Cl2N5

>  <MolWeight> (409)
256.09138

>  <Cat> (409)
S3024

>  <Name> (409)
Lamotrigine

>  <Synonyms> (409)
N/A 

>  <Target> (409)
Sodium Channel 

>  <Form> (409)
Free Base

>  <CAS> (409)
84057-84-1

>  <URL> (409)
http://www.selleckchem.com/products/lamotrigine.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/10092410252D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1306    3.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  9 18  1  0  0  0  0
  4 11  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 32 33  1  0  0  0  0
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 28 33  2  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (410)
410

>  <Formula> (410)
C25H22N6O2

>  <MolWeight> (410)
438.48118

>  <Cat> (410)
S2791

>  <Name> (410)
Sotrastaurin (AEB071)

>  <Synonyms> (410)
N/A 

>  <Target> (410)
PKC 

>  <Form> (410)
Free Base

>  <CAS> (410)
425637-18-9

>  <URL> (410)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
csChFnd80/10092410252D

 36 40  0  0  0  0  0  0  0  0999 V2000
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  5  8  1  6  0  0  0
M  END
>  <Mol_ID> (411)
411

>  <Formula> (411)
C27H31Br2ClN4O2

>  <MolWeight> (411)
638.82164

>  <Cat> (411)
S2797

>  <Name> (411)
Lonafarnib (SCH66336)

>  <Synonyms> (411)
N/A 

>  <Target> (411)
Transferase

>  <Form> (411)
Free Base

>  <CAS> (411)
193275-84-2

>  <URL> (411)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Synephrine hydrochloride.cdx
csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (412)
412

>  <Formula> (412)
C9H14ClNO2

>  <MolWeight> (412)
203.66596

>  <Cat> (412)
S2438

>  <Name> (412)
Synephrine HCl

>  <Synonyms> (412)
N/A 

>  <Target> (412)
Adrenergic Receptor

>  <Form> (412)
Hydrochloride

>  <CAS> (412)
5985-28-4

>  <URL> (412)
http://www.selleckchem.com/products/synephrine-hcl.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/10092410252D

 53 58  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (413)
413

>  <Formula> (413)
C41H42N4O8

>  <MolWeight> (413)
718.79418

>  <Cat> (413)
S1786

>  <Name> (413)
Verteporfin (Visudyne)

>  <Synonyms> (413)
Visudyne

>  <Target> (413)
5-alpha Reductase 

>  <Form> (413)
Free Base

>  <CAS> (413)
129497-78-5

>  <URL> (413)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (414)
414

>  <Formula> (414)
C38H54N6O11S

>  <MolWeight> (414)
802.93396

>  <Cat> (414)
S1457

>  <Name> (414)
Atazanavir sulfate

>  <Synonyms> (414)
BMS-232632-05, Reyataz 

>  <Target> (414)
HIV Protease

>  <Form> (414)
Sulfate

>  <CAS> (414)
229975-97-7

>  <URL> (414)
http://www.selleckchem.com/products/Atazanavir.html

$$$$
AZD4547.cdx
csChFnd80/10092410252D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (415)
415

>  <Formula> (415)
C26H33N5O3

>  <MolWeight> (415)
463.57192

>  <Cat> (415)
S2801

>  <Name> (415)
AZD4547

>  <Synonyms> (415)
N/A 

>  <Target> (415)
FGFR

>  <Form> (415)
Free Base

>  <CAS> (415)
1035270-39-3

>  <URL> (415)
http://www.selleckchem.com/products/azd4547.html

$$$$
GDC-0068.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (416)
416

>  <Formula> (416)
C24H32ClN5O2

>  <MolWeight> (416)
457.99618

>  <Cat> (416)
S2808

>  <Name> (416)
Ipatasertib (GDC-0068)

>  <Synonyms> (416)
N/A 

>  <Target> (416)
Akt 

>  <Form> (416)
Free Base

>  <CAS> (416)
1001264-89-6

>  <URL> (416)
http://www.selleckchem.com/products/gdc-0068.html

$$$$
GSK2118436.cdx
csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.3062    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (417)
417

>  <Formula> (417)
C23H20F3N5O2S2

>  <MolWeight> (417)
519.5624096

>  <Cat> (417)
S2807

>  <Name> (417)
Dabrafenib (GSK2118436)

>  <Synonyms> (417)
N/A 

>  <Target> (417)
Raf

>  <Form> (417)
Free Base

>  <CAS> (417)
1195765-45-7

>  <URL> (417)
http://www.selleckchem.com/products/dabrafenib-gsk2118436a.html

$$$$
BYL-719.cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.4888    4.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4156    5.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.6036    5.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6198    2.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    3.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    6.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3878    7.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
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  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  1  6  0  0  0
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M  END
>  <Mol_ID> (418)
418

>  <Formula> (418)
C19H22F3N5O2S

>  <MolWeight> (418)
441.4704896

>  <Cat> (418)
S2814

>  <Name> (418)
Alpelisib (BYL719)

>  <Synonyms> (418)
N/A 

>  <Target> (418)
PI3K

>  <Form> (418)
Free Base

>  <CAS> (418)
1217486-61-7

>  <URL> (418)
http://www.selleckchem.com/products/byl719.html

$$$$
Pravastatin sodium.cdx
csChFnd80/10092410252D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4165    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3158    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7364    6.3024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6969    3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (419)
419

>  <Formula> (419)
C23H35NaO7

>  <MolWeight> (419)
446.50957

>  <Cat> (419)
S3036

>  <Name> (419)
Pravastatin sodium

>  <Synonyms> (419)
Selektine 

>  <Target> (419)
HMG-CoA Reductase

>  <Form> (419)
Free Base

>  <CAS> (419)
81131-70-6

>  <URL> (419)
http://www.selleckchem.com/products/pravastatin-pravachol.html

$$$$
Daunomycin HCL.cdx
csChFnd80/10092410252D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (420)
420

>  <Formula> (420)
C27H30ClNO10

>  <MolWeight> (420)
563.9808

>  <Cat> (420)
S3035

>  <Name> (420)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (420)
N/A 

>  <Target> (420)
Telomerase

>  <Form> (420)
Hydrochloride

>  <CAS> (420)
23541-50-6

>  <URL> (420)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Quercetin.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (421)
421

>  <Formula> (421)
C15H10O7

>  <MolWeight> (421)
302.2357

>  <Cat> (421)
S2391

>  <Name> (421)
Quercetin (Sophoretin)

>  <Synonyms> (421)
Meletin, Quercetine

>  <Target> (421)
PI3K, PKC, Src, Sirtuin

>  <Form> (421)
Free Base

>  <CAS> (421)
117-39-5

>  <URL> (421)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Sorbitol.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (422)
422

>  <Formula> (422)
C6H14O6

>  <MolWeight> (422)
182.17176

>  <Cat> (422)
S2393

>  <Name> (422)
Sorbitol (Glucitol)

>  <Synonyms> (422)
Glucitol 

>  <Target> (422)
Others

>  <Form> (422)
Free Base

>  <CAS> (422)
50-70-4 

>  <URL> (422)
http://www.selleckchem.com/products/Sorbitol(Glucitol).html

$$$$
Salidroside.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (423)
423

>  <Formula> (423)
C14H20O7

>  <MolWeight> (423)
300.3044

>  <Cat> (423)
S2396

>  <Name> (423)
Salidroside (Rhodioloside)

>  <Synonyms> (423)
Rhodioloside

>  <Target> (423)
Others

>  <Form> (423)
Free Base

>  <CAS> (423)
10338-51-9

>  <URL> (423)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (424)
424

>  <Formula> (424)
C21H22ClNO4

>  <MolWeight> (424)
387.85668

>  <Cat> (424)
S2397

>  <Name> (424)
Palmatine chloride

>  <Synonyms> (424)
Palmatine hydrochloride

>  <Target> (424)
Others

>  <Form> (424)
Chloride

>  <CAS> (424)
10605-02-4

>  <URL> (424)
http://www.selleckchem.com/products/Palmatine-chloride.html

$$$$
Pramipexole.cdx
csChFnd80/10092410252D

 17 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    4.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    4.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (425)
425

>  <Formula> (425)
C10H21Cl2N3OS

>  <MolWeight> (425)
302.26424

>  <Cat> (425)
S2011

>  <Name> (425)
Pramipexole dihydrochloride monohydrate 

>  <Synonyms> (425)
Mirapex 

>  <Target> (425)
Dopamine Receptor

>  <Form> (425)
Dihydrochloride monohydrate

>  <CAS> (425)
191217-81-9

>  <URL> (425)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

$$$$
TRANCOPAL (chlormezanone).cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
M  END
>  <Mol_ID> (426)
426

>  <Formula> (426)
C11H12ClNO3S

>  <MolWeight> (426)
273.73588

>  <Cat> (426)
S2021

>  <Name> (426)
Chlormezanone (Trancopal)

>  <Synonyms> (426)
Trancopal

>  <Target> (426)
Others

>  <Form> (426)
Free Base

>  <CAS> (426)
80-77-3

>  <URL> (426)
http://www.selleckchem.com/products/Chlormezanone(Trancopal).html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/10092410252D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (427)
427

>  <Formula> (427)
C33H34N6O6

>  <MolWeight> (427)
610.65966

>  <Cat> (427)
S2037

>  <Name> (427)
Candesartan cilexetil (Atacand)

>  <Synonyms> (427)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (427)
RAAS

>  <Form> (427)
Free Base

>  <CAS> (427)
145040-37-5

>  <URL> (427)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
dextrose.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  7 12  2  0  0  0  0
M  END
>  <Mol_ID> (428)
428

>  <Formula> (428)
C6H12O6

>  <MolWeight> (428)
180.15588

>  <Cat> (428)
S2123

>  <Name> (428)
Dextrose (D-glucose)

>  <Synonyms> (428)
D-glucose, Grape sugar 

>  <Target> (428)
Others

>  <Form> (428)
Free Base

>  <CAS> (428)
50-99-7

>  <URL> (428)
http://www.selleckchem.com/products/Dextrose(D-glucose).html

$$$$
XYLO-PFAN (xylose).cdx
csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  6  0  0  0
M  END
>  <Mol_ID> (429)
429

>  <Formula> (429)
C5H10O5

>  <MolWeight> (429)
150.1299

>  <Cat> (429)
S2124

>  <Name> (429)
Xylose

>  <Synonyms> (429)
N/A

>  <Target> (429)
Others

>  <Form> (429)
Free Base

>  <CAS> (429)
25990-60-7

>  <URL> (429)
http://www.selleckchem.com/products/Xylose.html

$$$$
mestranol.cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  3  0  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (430)
430

>  <Formula> (430)
C21H26O2

>  <MolWeight> (430)
310.42994

>  <Cat> (430)
S2125

>  <Name> (430)
Mestranol

>  <Synonyms> (430)
N/A

>  <Target> (430)
NULL

>  <Form> (430)
Free Base

>  <CAS> (430)
72-33-3

>  <URL> (430)
http://www.selleckchem.com/products/Mestranol.html

$$$$
Naftopidil.cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (431)
431

>  <Formula> (431)
C24H28N2O3

>  <MolWeight> (431)
392.49072

>  <Cat> (431)
S2126

>  <Name> (431)
Naftopidil (Flivas)

>  <Synonyms> (431)
KT-611, BM-15275 

>  <Target> (431)
Adrenergic Receptor

>  <Form> (431)
Free Base

>  <CAS> (431)
57149-07-2

>  <URL> (431)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (432)
432

>  <Formula> (432)
C16H21NO3

>  <MolWeight> (432)
275.34284

>  <Cat> (432)
S2127

>  <Name> (432)
S-(+)-Rolipram

>  <Synonyms> (432)
N/A

>  <Target> (432)
PDE

>  <Form> (432)
Free Base

>  <CAS> (432)
85416-73-5

>  <URL> (432)
http://www.selleckchem.com/products/sRolipram.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/10092410252D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   14.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   14.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151   13.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265   13.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265   11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864   12.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058   12.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040   10.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    7.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    8.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    8.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    5.2304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864    6.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698    5.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058    6.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040    3.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    8.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  6  0  0  0
 22 27  1  1  0  0  0
 19 28  1  1  0  0  0
 23 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 32  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 34  1  6  0  0  0
 45 50  1  1  0  0  0
 42 51  1  1  0  0  0
 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (433)
433

>  <Formula> (433)
C34H50N2O11S

>  <MolWeight> (433)
694.8326

>  <Cat> (433)
S2130

>  <Name> (433)
Atropine sulfate monohydrate

>  <Synonyms> (433)
Tropine 

>  <Target> (433)
AChR

>  <Form> (433)
Sulfate monohydrate

>  <CAS> (433)
5908-99-6

>  <URL> (433)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    0.0049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 11  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
>  <Mol_ID> (434)
434

>  <Formula> (434)
C17H14Cl2F2N2O3

>  <MolWeight> (434)
403.2074664

>  <Cat> (434)
S2131

>  <Name> (434)
Roflumilast (Daxas)

>  <Synonyms> (434)
Daxas

>  <Target> (434)
PDE

>  <Form> (434)
Free Base

>  <CAS> (434)
162401-32-3

>  <URL> (434)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

$$$$
E7080.cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6321    6.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (435)
435

>  <Formula> (435)
C21H19ClN4O4

>  <MolWeight> (435)
426.85296

>  <Cat> (435)
S1164

>  <Name> (435)
E7080 (Lenvatinib)

>  <Synonyms> (435)
N/A

>  <Target> (435)
VEGFR

>  <Form> (435)
Free Base

>  <CAS> (435)
417716-92-8

>  <URL> (435)
http://www.selleckchem.com/products/E7080.html

$$$$
Biotin.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.7008    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5545    3.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
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  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
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  7 13  1  6  0  0  0
  1 16  2  0  0  0  0
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  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (436)
436

>  <Formula> (436)
C10H16N2O3S

>  <MolWeight> (436)
244.31064

>  <Cat> (436)
S3130

>  <Name> (436)
Biotin (Vitamin B7)

>  <Synonyms> (436)
N/A

>  <Target> (436)
Vitamin

>  <Form> (436)
Free Base

>  <CAS> (436)
58-85-5

>  <URL> (436)
http://www.selleckchem.com/products/biotin-vitamin-b7.html

$$$$
Dexamethasone acetate.cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
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 17 32  1  6  0  0  0
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M  END
>  <Mol_ID> (437)
437

>  <Formula> (437)
C24H31FO6

>  <MolWeight> (437)
434.4977432

>  <Cat> (437)
S3124

>  <Name> (437)
Dexamethasone acetate

>  <Synonyms> (437)
N/A

>  <Target> (437)
IL Receptor,Autophagy

>  <Form> (437)
Free Base

>  <CAS> (437)
1177-87-3

>  <URL> (437)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
Ethynodiol diacetate.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (438)
438

>  <Formula> (438)
C24H32O4

>  <MolWeight> (438)
384.50848

>  <Cat> (438)
S3160

>  <Name> (438)
Ethynodiol diacetate

>  <Synonyms> (438)
N/A 

>  <Target> (438)
Estrogen/progestogen Receptor

>  <Form> (438)
Free Base

>  <CAS> (438)
297-76-7

>  <URL> (438)
http://www.selleckchem.com/products/ethynodiol-diacetate.html

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.3000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 11 12  1  0  0  0  0
  3 11  1  1  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (439)
439

>  <Formula> (439)
C17H22ClNO

>  <MolWeight> (439)
291.81568

>  <Cat> (439)
S3175

>  <Name> (439)
Atomoxetine HCl

>  <Synonyms> (439)
N/A 

>  <Target> (439)
5-HT Receptor

>  <Form> (439)
hydrochloride

>  <CAS> (439)
82248-59-7

>  <URL> (439)
http://www.selleckchem.com/products/atomoxetine-hydrochloride.html

$$$$
Moguisteine.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2870    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3663    2.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    0.7053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    4.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    4.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    2.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (440)
440

>  <Formula> (440)
C16H21NO5S

>  <MolWeight> (440)
339.40664

>  <Cat> (440)
S3104

>  <Name> (440)
Moguisteine

>  <Synonyms> (440)
N/A 

>  <Target> (440)
Others

>  <Form> (440)
Free Base

>  <CAS> (440)
119637-67-1

>  <URL> (440)
http://www.selleckchem.com/products/moguisteine.html

$$$$
Nadifloxacin.cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 13 19  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (441)
441

>  <Formula> (441)
C19H21FN2O4

>  <MolWeight> (441)
360.3794432

>  <Cat> (441)
S3105

>  <Name> (441)
Nadifloxacin

>  <Synonyms> (441)
Nadixa 

>  <Target> (441)
Antifection

>  <Form> (441)
Free Base

>  <CAS> (441)
124858-35-1

>  <URL> (441)
http://www.selleckchem.com/products/nadifloxacin.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    1.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4972    0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    2.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    4.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    6.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    6.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4720    5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 10 21  2  0  0  0  0
 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (442)
442

>  <Formula> (442)
C20H24ClN

>  <MolWeight> (442)
313.86426

>  <Cat> (442)
S3183

>  <Name> (442)
Amitriptyline HCl 

>  <Synonyms> (442)
N/A 

>  <Target> (442)
5-HT Receptor

>  <Form> (442)
hydrochloride

>  <CAS> (442)
549-18-8

>  <URL> (442)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

$$$$
LDE225.cdx
csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.1830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1781    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0781    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.8662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.6662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  1  0  0  0
  9 14  1  1  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (443)
443

>  <Formula> (443)
C26H26F3N3O3

>  <MolWeight> (443)
485.4981496

>  <Cat> (443)
S2151

>  <Name> (443)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (443)
N/A 

>  <Target> (443)
Smoothened

>  <Form> (443)
Free Base

>  <CAS> (443)
956697-53-3

>  <URL> (443)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Dabigatran etexilate.cdx
csChFnd80/10092410252D

 46 49  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (444)
444

>  <Formula> (444)
C34H41N7O5

>  <MolWeight> (444)
627.73324

>  <Cat> (444)
S2154

>  <Name> (444)
BIBR-1048 (Dabigatran)

>  <Synonyms> (444)
N/A 

>  <Target> (444)
Thrombin

>  <Form> (444)
Free Base

>  <CAS> (444)
211915-06-9

>  <URL> (444)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$
Tebipenem pivoxil.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (445)
445

>  <Formula> (445)
C22H31N3O6S2

>  <MolWeight> (445)
497.62804

>  <Cat> (445)
S2159

>  <Name> (445)
Tebipenem pivoxil (L-084)

>  <Synonyms> (445)
L-084, TBPM-PI, ME1211 

>  <Target> (445)
Antifection

>  <Form> (445)
Free Base

>  <CAS> (445)
161715-24-8

>  <URL> (445)
http://www.selleckchem.com/products/Tebipenem-pivoxil(L-084).html

$$$$

csChFnd80/10092410252D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (446)
446

>  <Formula> (446)
C24H30ClN3O5

>  <MolWeight> (446)
475.9651

>  <Cat> (446)
S2170

>  <Name> (446)
ITF2357 (Givinostat)

>  <Synonyms> (446)
N/A 

>  <Target> (446)
HDAC 

>  <Form> (446)
Chloride

>  <CAS> (446)
732302-99-7

>  <URL> (446)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/10092410252D

 13 14  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (447)
447

>  <Formula> (447)
C9H6O4

>  <MolWeight> (447)
178.14154

>  <Cat> (447)
S2554

>  <Name> (447)
Daphnetin

>  <Synonyms> (447)
N/A 

>  <Target> (447)
DNA/RNA Synthesis

>  <Form> (447)
Free Base

>  <CAS> (447)
486-35-1

>  <URL> (447)
http://www.selleckchem.com/products/Daphnetin.html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/10092410252D

 15 14  0  0  0  0  0  0  0  0999 V2000
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    4.8581    5.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    5.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    6.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    7.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    6.4308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (448)
448

>  <Formula> (448)
C7H17Cl2N2O3P

>  <MolWeight> (448)
279.101241

>  <Cat> (448)
S2057

>  <Name> (448)
Cyclophosphamide monohydrate

>  <Synonyms> (448)
N/A

>  <Target> (448)
DNA alkylator

>  <Form> (448)
Monohydrate

>  <CAS> (448)
6055-19-2

>  <URL> (448)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
LY2784544.cdx
csChFnd80/10092410252D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0197    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.2139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8073   12.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4569    7.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3243    5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9941    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4001    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0709    1.4961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (449)
449

>  <Formula> (449)
C23H25ClFN7O

>  <MolWeight> (449)
469.9423032

>  <Cat> (449)
S2179

>  <Name> (449)
Gandotinib (LY2784544)

>  <Synonyms> (449)
N/A

>  <Target> (449)
JAK 

>  <Form> (449)
Free Base

>  <CAS> (449)
1229236-86-5

>  <URL> (449)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (450)
450

>  <Formula> (450)
C14H19BCl2N2O4

>  <MolWeight> (450)
361.02866

>  <Cat> (450)
S2180

>  <Name> (450)
Ixazomib (MLN2238)

>  <Synonyms> (450)
N/A

>  <Target> (450)
Proteasome 

>  <Form> (450)
Free Base

>  <CAS> (450)
1072833-77-2

>  <URL> (450)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/10092410252D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (451)
451

>  <Formula> (451)
C19H19ClN2

>  <MolWeight> (451)
310.82056

>  <Cat> (451)
S4012

>  <Name> (451)
Desloratadine 

>  <Synonyms> (451)
N/A

>  <Target> (451)
Histamine Receptor

>  <Form> (451)
Free Base

>  <CAS> (451)
100643-71-8

>  <URL> (451)
http://www.selleckchem.com/products/desloratadine.html

$$$$
Ornidazole.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4116    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    5.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.8436    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.4512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1742    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.6169    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9700    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (452)
452

>  <Formula> (452)
C7H10ClN3O3

>  <MolWeight> (452)
219.6256

>  <Cat> (452)
S3121

>  <Name> (452)
Ornidazole

>  <Synonyms> (452)
N/A 

>  <Target> (452)
Antifection

>  <Form> (452)
Free Base

>  <CAS> (452)
16773-42-5

>  <URL> (452)
http://www.selleckchem.com/products/ornidazole.html

$$$$
Oxybutynin chloride.cdx
csChFnd80/10092410252D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    6.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (453)
453

>  <Formula> (453)
C22H32ClNO3

>  <MolWeight> (453)
393.94738

>  <Cat> (453)
S3117

>  <Name> (453)
Oxybutynin chloride

>  <Synonyms> (453)
N/A 

>  <Target> (453)
AChR

>  <Form> (453)
Chloride

>  <CAS> (453)
1508-65-2

>  <URL> (453)
http://www.selleckchem.com/products/oxybutynin-chloride.html

$$$$
MLN9708.cdx
csChFnd80/10092410252D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 22  1  0  0  0  0
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 26 15  1  0  0  0  0
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 30 31  2  0  0  0  0
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 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (454)
454

>  <Formula> (454)
C20H23BCl2N2O9

>  <MolWeight> (454)
517.12162

>  <Cat> (454)
S2181

>  <Name> (454)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (454)
N/A

>  <Target> (454)
Proteasome

>  <Form> (454)
Free Base

>  <CAS> (454)
1201902-80-8

>  <URL> (454)
http://www.selleckchem.com/products/MLN9708.html

$$$$
ivermectin.cdx
csChFnd80/10092410252D

 68 74  0  0  0  0  0  0  0  0999 V2000
   14.5754    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (455)
455

>  <Formula> (455)
C48H74O14

>  <MolWeight> (455)
875.09276

>  <Cat> (455)
S1351

>  <Name> (455)
Ivermectin

>  <Synonyms> (455)
Stromectol

>  <Target> (455)
Antifection

>  <Form> (455)
Free Base

>  <CAS> (455)
70288-86-7

>  <URL> (455)
http://www.selleckchem.com/products/Ivermectin.html

$$$$
AVC (sulfanilamide).cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (456)
456

>  <Formula> (456)
C6H8N2O2S

>  <MolWeight> (456)
172.20492

>  <Cat> (456)
S1685

>  <Name> (456)
Sulfanilamide

>  <Synonyms> (456)
N/A

>  <Target> (456)
Antifection

>  <Form> (456)
Free Base

>  <CAS> (456)
63-74-1

>  <URL> (456)
http://www.selleckchem.com/products/Sulfanilamide.html

$$$$
AZD8931.cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (457)
457

>  <Formula> (457)
C23H25ClFN5O3

>  <MolWeight> (457)
473.9277032

>  <Cat> (457)
S2192

>  <Name> (457)
AZD8931

>  <Synonyms> (457)
N/A

>  <Target> (457)
EGFR, HER2

>  <Form> (457)
Free Base

>  <CAS> (457)
848942-61-0

>  <URL> (457)
http://www.selleckchem.com/products/AZD8931.html

$$$$
R406.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (458)
458

>  <Formula> (458)
C28H29FN6O8S

>  <MolWeight> (458)
628.6286632

>  <Cat> (458)
S2194

>  <Name> (458)
R406

>  <Synonyms> (458)
N/A

>  <Target> (458)
Syk, Flt

>  <Form> (458)
Besylate

>  <CAS> (458)
841290-81-1

>  <URL> (458)
http://www.selleckchem.com/products/R406.html

$$$$
Formestane.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (459)
459

>  <Formula> (459)
C19H26O3

>  <MolWeight> (459)
302.40794

>  <Cat> (459)
S2208

>  <Name> (459)
Formestane

>  <Synonyms> (459)
Lentaron(R), 17-dione, CGP-32349, NSC 282175 

>  <Target> (459)
Aromatase 

>  <Form> (459)
Free Base

>  <CAS> (459)
566-48-3

>  <URL> (459)
http://www.selleckchem.com/products/Formestane.html

$$$$
irinotecan.cdx
csChFnd80/10092410252D

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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (460)
460

>  <Formula> (460)
C33H45ClN4O9

>  <MolWeight> (460)
677.1848

>  <Cat> (460)
S2217

>  <Name> (460)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (460)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (460)
Topoisomerase

>  <Form> (460)
HCl & trihydrat

>  <CAS> (460)
136572-09-3

>  <URL> (460)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (461)
461

>  <Formula> (461)
C22H18O11

>  <MolWeight> (461)
458.37172

>  <Cat> (461)
S2250

>  <Name> (461)
(-)-Epigallocatechin gallate

>  <Synonyms> (461)
EGCG

>  <Target> (461)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (461)
Free Base

>  <CAS> (461)
989-51-5

>  <URL> (461)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
4-Methylumbelliferone.cdx
csChFnd80/10092410252D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (462)
462

>  <Formula> (462)
C10H8O3

>  <MolWeight> (462)
176.16872

>  <Cat> (462)
S2256

>  <Name> (462)
4-Methylumbelliferone (4-MU)

>  <Synonyms> (462)
4-MU

>  <Target> (462)
Others

>  <Form> (462)
Free Base

>  <CAS> (462)
90-33-5

>  <URL> (462)
http://www.selleckchem.com/products/4-Methylumbelliferone(4-MU).html

$$$$
AESCULIN.cdx
csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (463)
463

>  <Formula> (463)
C15H16O9

>  <MolWeight> (463)
340.28214

>  <Cat> (463)
S2258

>  <Name> (463)
Aesculin (Esculin)

>  <Synonyms> (463)
Esculin

>  <Target> (463)
Others

>  <Form> (463)
Free Base

>  <CAS> (463)
531-75-9

>  <URL> (463)
http://www.selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8441    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (464)
464

>  <Formula> (464)
C20H30O5

>  <MolWeight> (464)
350.4492

>  <Cat> (464)
S2261

>  <Name> (464)
Andrographolide

>  <Synonyms> (464)
N/A

>  <Target> (464)
NF-¦ÊB

>  <Form> (464)
Free Base

>  <CAS> (464)
5508-58-7

>  <URL> (464)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
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  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (465)
465

>  <Formula> (465)
C15H10O5

>  <MolWeight> (465)
270.2369

>  <Cat> (465)
S2262

>  <Name> (465)
Apigenin

>  <Synonyms> (465)
N/A

>  <Target> (465)
P450

>  <Form> (465)
Free Base

>  <CAS> (465)
520-36-5

>  <URL> (465)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0538    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  1  0  0  0
  3 16  1  1  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
M  END
>  <Mol_ID> (466)
466

>  <Formula> (466)
C12H16O7

>  <MolWeight> (466)
272.25124

>  <Cat> (466)
S2263

>  <Name> (466)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (466)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (466)
Estrogen/progestogen Receptor

>  <Form> (466)
Free Base

>  <CAS> (466)
497-76-7

>  <URL> (466)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Ipriflavone.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (467)
467

>  <Formula> (467)
C18H16O3

>  <MolWeight> (467)
280.31784

>  <Cat> (467)
S2422

>  <Name> (467)
Ipriflavone

>  <Synonyms> (467)
N/A 

>  <Target> (467)
Others

>  <Form> (467)
Free Base

>  <CAS> (467)
35212-22-7

>  <URL> (467)
http://www.selleckchem.com/products/ipriflavone.html

$$$$
Asiatic acid.cdx
csChFnd80/10092410252D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 22 18  1  0  0  0  0
  1 23  1  6  0  0  0
  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
  3 28  1  6  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
 22 34  1  1  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (468)
468

>  <Formula> (468)
C30H48O5

>  <MolWeight> (468)
488.69912

>  <Cat> (468)
S2266

>  <Name> (468)
Asiatic acid

>  <Synonyms> (468)
N/A

>  <Target> (468)
p38 MAPK

>  <Form> (468)
Free Base

>  <CAS> (468)
464-92-6

>  <URL> (468)
http://www.selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (469)
469

>  <Formula> (469)
C15H10O5

>  <MolWeight> (469)
270.2369

>  <Cat> (469)
S2268

>  <Name> (469)
Baicalein

>  <Synonyms> (469)
N/A

>  <Target> (469)
P450

>  <Form> (469)
Free Base

>  <CAS> (469)
491-67-8

>  <URL> (469)
http://www.selleckchem.com/products/Baicalein.html

$$$$
MPEP.cdx
csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (470)
470

>  <Formula> (470)
C14H11N

>  <MolWeight> (470)
193.24384

>  <Cat> (470)
S2809

>  <Name> (470)
MPEP

>  <Synonyms> (470)
N/A 

>  <Target> (470)
GluR

>  <Form> (470)
Free Base

>  <CAS> (470)
96206-92-7

>  <URL> (470)
http://www.selleckchem.com/products/mpep.html

$$$$
Baicalin.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 18 26  2  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (471)
471

>  <Formula> (471)
C21H18O11

>  <MolWeight> (471)
446.36102

>  <Cat> (471)
S2269

>  <Name> (471)
Baicalin

>  <Synonyms> (471)
N/A

>  <Target> (471)
GABA Receptor

>  <Form> (471)
Free Base

>  <CAS> (471)
21967-41-9

>  <URL> (471)
http://www.selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/10092410252D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6388    6.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0516   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
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 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
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 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (472)
472

>  <Formula> (472)
C38H72N2O12

>  <MolWeight> (472)
748.98448

>  <Cat> (472)
s1835

>  <Name> (472)
Azithromycin

>  <Synonyms> (472)
CP-62993, XZ-450

>  <Target> (472)
autophagy

>  <Form> (472)
Free Base

>  <CAS> (472)
83905-01-5

>  <URL> (472)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
Bengenin.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
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 17 20  1  0  0  0  0
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M  END
>  <Mol_ID> (473)
473

>  <Formula> (473)
C14H16O9

>  <MolWeight> (473)
328.27144

>  <Cat> (473)
S2270

>  <Name> (473)
Bergenin (Cuscutin)

>  <Synonyms> (473)
Cuscutin

>  <Target> (473)
Others

>  <Form> (473)
Free Base

>  <CAS> (473)
477-90-7

>  <URL> (473)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (474)
474

>  <Formula> (474)
C20H18ClNO4

>  <MolWeight> (474)
371.81422

>  <Cat> (474)
S2271

>  <Name> (474)
Berberine chloride

>  <Synonyms> (474)
N/A

>  <Target> (474)
Antifection

>  <Form> (474)
chloride

>  <CAS> (474)
633-65-8

>  <URL> (474)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Caffeic acid.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (475)
475

>  <Formula> (475)
C9H8O4

>  <MolWeight> (475)
180.15742

>  <Cat> (475)
S2277

>  <Name> (475)
Caffeic acid

>  <Synonyms> (475)
N/A

>  <Target> (475)
Others

>  <Form> (475)
Free Base

>  <CAS> (475)
331-39-5

>  <URL> (475)
http://www.selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (476)
476

>  <Formula> (476)
C16H18O9

>  <MolWeight> (476)
354.30872

>  <Cat> (476)
S2280

>  <Name> (476)
Chlorogenic acid

>  <Synonyms> (476)
N/A

>  <Target> (476)
Others

>  <Form> (476)
Free Base

>  <CAS> (476)
327-97-9

>  <URL> (476)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Cinchonidine.cdx
csChFnd80/10092410252D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  1  0  0  0
 12 23  1  1  0  0  0
 19 24  1  1  0  0  0
M  END
>  <Mol_ID> (477)
477

>  <Formula> (477)
C19H22N2O

>  <MolWeight> (477)
294.39078

>  <Cat> (477)
S2282

>  <Name> (477)
Cinchonidine

>  <Synonyms> (477)
N/A

>  <Target> (477)
Antifection

>  <Form> (477)
Free Base

>  <CAS> (477)
485-71-2

>  <URL> (477)
http://www.selleckchem.com/products/Cinchonidine.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (478)
478

>  <Formula> (478)
C20H25ClN2O5

>  <MolWeight> (478)
408.8759

>  <Cat> (478)
S1905

>  <Name> (478)
Amlodipine (Norvasc)

>  <Synonyms> (478)
Istin, Norvasc, Caduet

>  <Target> (478)
Calcium Channel

>  <Form> (478)
Free Base

>  <CAS> (478)
88150-42-9

>  <URL> (478)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
Cyclosporin A.cdx
csChFnd80/10092410252D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  6 35  1  1  0  0  0
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 35 37  1  0  0  0  0
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 10 40  1  0  0  0  0
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 29 64  1  6  0  0  0
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 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (479)
479

>  <Formula> (479)
C62H111N11O12

>  <MolWeight> (479)
1202.61124

>  <Cat> (479)
S2286

>  <Name> (479)
Cyclosporin A

>  <Synonyms> (479)
Cyclosporine A

>  <Target> (479)
phosphatase

>  <Form> (479)
Free Base

>  <CAS> (479)
59865-13-3

>  <URL> (479)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
Cytisine.cdx
csChFnd80/10092410252D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3899    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  3 13  2  0  0  0  0
  7 14  1  1  0  0  0
 11 14  1  1  0  0  0
M  END
>  <Mol_ID> (480)
480

>  <Formula> (480)
C11H14N2O

>  <MolWeight> (480)
190.24166

>  <Cat> (480)
S2287

>  <Name> (480)
Cytisine

>  <Synonyms> (480)
Baphitoxine,Sophorine

>  <Target> (480)
AChR

>  <Form> (480)
Free Base

>  <CAS> (480)
485-35-8 

>  <URL> (480)
http://www.selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
dihydroartemisinin.cdx
csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
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  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
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 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (481)
481

>  <Formula> (481)
C15H24O5

>  <MolWeight> (481)
284.34806

>  <Cat> (481)
S2290

>  <Name> (481)
Dihydroartemisinin (DHA)

>  <Synonyms> (481)
N/A 

>  <Target> (481)
Others

>  <Form> (481)
Free Base

>  <CAS> (481)
71939-50-9

>  <URL> (481)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/10092410252D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (482)
482

>  <Formula> (482)
C7H16ClNO3

>  <MolWeight> (482)
197.65984

>  <Cat> (482)
S2293

>  <Name> (482)
DL-Carnitine hydrochloride

>  <Synonyms> (482)
N/A

>  <Target> (482)
Others

>  <Form> (482)
Hydrochloride

>  <CAS> (482)
461-05-2

>  <URL> (482)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
Emodin.cdx
csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (483)
483

>  <Formula> (483)
C15H10O5

>  <MolWeight> (483)
270.2369

>  <Cat> (483)
S2295

>  <Name> (483)
Emodin

>  <Synonyms> (483)
N/A

>  <Target> (483)
Dehydrogenase

>  <Form> (483)
Free Base

>  <CAS> (483)
518-82-1

>  <URL> (483)
http://www.selleckchem.com/products/Emodin.html

$$$$
Enoxolone.cdx
csChFnd80/10092410252D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (484)
484

>  <Formula> (484)
C30H46O4

>  <MolWeight> (484)
470.68384

>  <Cat> (484)
S2296

>  <Name> (484)
Enoxolone (Glycyrrhetin)

>  <Synonyms> (484)
Glycyrrhetin, Uralenic acid 

>  <Target> (484)
Dehydrogenase

>  <Form> (484)
Free Base

>  <CAS> (484)
471-53-4

>  <URL> (484)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/10092410252D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (485)
485

>  <Formula> (485)
C20H16N2O5

>  <MolWeight> (485)
364.35144

>  <Cat> (485)
S2423

>  <Name> (485)
10-Hydroxycamptothecin

>  <Synonyms> (485)
N/A 

>  <Target> (485)
Topoisomerase

>  <Form> (485)
Free Base

>  <CAS> (485)
19685-09-7

>  <URL> (485)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Formononetin.cdx
csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (486)
486

>  <Formula> (486)
C16H12O4

>  <MolWeight> (486)
268.26408

>  <Cat> (486)
S2299

>  <Name> (486)
Formononetin (Formononetol)

>  <Synonyms> (486)
Biochanin B, Formononetol 

>  <Target> (486)
Others

>  <Form> (486)
Free Base

>  <CAS> (486)
485-72-3

>  <URL> (486)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

$$$$
Fumalic acid.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (487)
487

>  <Formula> (487)
C10H10O4

>  <MolWeight> (487)
194.184

>  <Cat> (487)
S2300

>  <Name> (487)
Fumalic acid (Ferulic acid)

>  <Synonyms> (487)
Ferulic acid

>  <Target> (487)
Others

>  <Form> (487)
Free Base

>  <CAS> (487)
1135-24-6

>  <URL> (487)
http://www.selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/10092410252D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 23 34  1  0  0  0  0
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 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
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 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
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 46 47  1  1  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
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 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (488)
488

>  <Formula> (488)
C42H62O16

>  <MolWeight> (488)
822.93208

>  <Cat> (488)
S2302

>  <Name> (488)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (488)
N/A

>  <Target> (488)
Others

>  <Form> (488)
Free Base

>  <CAS> (488)
1405-86-3

>  <URL> (488)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Gramine.cdx
csChFnd80/10092410252D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (489)
489

>  <Formula> (489)
C11H14N2

>  <MolWeight> (489)
174.24226

>  <Cat> (489)
S2304

>  <Name> (489)
Gramine

>  <Synonyms> (489)
N/A

>  <Target> (489)
Others

>  <Form> (489)
Free Base

>  <CAS> (489)
87-52-5

>  <URL> (489)
http://www.selleckchem.com/products/Gramine.html

$$$$
Rotundine.cdx
csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
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 23 26  1  0  0  0  0
  9 27  1  6  0  0  0
M  END
>  <Mol_ID> (490)
490

>  <Formula> (490)
C21H25NO4

>  <MolWeight> (490)
355.4275

>  <Cat> (490)
S2437

>  <Name> (490)
Rotundine

>  <Synonyms> (490)
N/A 

>  <Target> (490)
Dopamine Receptor

>  <Form> (490)
Free Base

>  <CAS> (490)
483-14-7

>  <URL> (490)
http://www.selleckchem.com/products/rotundine.html

$$$$
Tolbutamide.cdx
csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (491)
491

>  <Formula> (491)
C12H18N2O3S

>  <MolWeight> (491)
270.34792

>  <Cat> (491)
S2443

>  <Name> (491)
Tolbutamide

>  <Synonyms> (491)
N/A 

>  <Target> (491)
Potassium Channel 

>  <Form> (491)
Free Base

>  <CAS> (491)
64-77-7

>  <URL> (491)
http://www.selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (492)
492

>  <Formula> (492)
C16H14O6

>  <MolWeight> (492)
302.27876

>  <Cat> (492)
S2308

>  <Name> (492)
Hesperetin

>  <Synonyms> (492)
N/A

>  <Target> (492)
Histamine Receptor

>  <Form> (492)
Free Base

>  <CAS> (492)
520-33-2

>  <URL> (492)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/10092410252D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
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  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
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 13 14  1  0  0  0  0
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 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
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 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
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 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
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 27 39  2  0  0  0  0
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 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (493)
493

>  <Formula> (493)
C28H34O15

>  <MolWeight> (493)
610.56056

>  <Cat> (493)
S2309

>  <Name> (493)
Hesperidin

>  <Synonyms> (493)
N/A

>  <Target> (493)
NULL

>  <Form> (493)
Free Base

>  <CAS> (493)
520-26-3

>  <URL> (493)
http://www.selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
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 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (494)
494

>  <Formula> (494)
C18H18O2

>  <MolWeight> (494)
266.33432

>  <Cat> (494)
S2310

>  <Name> (494)
Honokiol

>  <Synonyms> (494)
N/A

>  <Target> (494)
Akt, MEK

>  <Form> (494)
Free Base

>  <CAS> (494)
35354-74-6

>  <URL> (494)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265    6.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    9.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (495)
495

>  <Formula> (495)
C24H40O4

>  <MolWeight> (495)
392.572

>  <Cat> (495)
S2311

>  <Name> (495)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (495)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA 

>  <Target> (495)
Others

>  <Form> (495)
Free Base

>  <CAS> (495)
83-49-8

>  <URL> (495)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Kaempferol.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
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 15 16  1  0  0  0  0
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  1 18  1  0  0  0  0
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  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (496)
496

>  <Formula> (496)
C15H10O6

>  <MolWeight> (496)
286.2363

>  <Cat> (496)
S2314

>  <Name> (496)
Kaempferol

>  <Synonyms> (496)
N/A

>  <Target> (496)
Estrogen/progestogen Receptor modulator

>  <Form> (496)
Free Base

>  <CAS> (496)
520-18-3

>  <URL> (496)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
Kinetin.cdx
csChFnd80/10092410252D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (497)
497

>  <Formula> (497)
C10H9N5O

>  <MolWeight> (497)
215.21136

>  <Cat> (497)
S2316

>  <Name> (497)
Kinetin (6-Furfuryladenine)

>  <Synonyms> (497)
6-Furfuryladenine, N6-Furfuryladenine, 6-Furfurylaminopurine,Cytokinin 

>  <Target> (497)
Others

>  <Form> (497)
Free Base

>  <CAS> (497)
525-79-1

>  <URL> (497)
http://www.selleckchem.com/products/Kinetin(6-Furfuryladenine).html

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  3  8  1  6  0  0  0
  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (498)
498

>  <Formula> (498)
C6H14O6

>  <MolWeight> (498)
182.17176

>  <Cat> (498)
S2317

>  <Name> (498)
L (+)-Rhamnose Monohydrate

>  <Synonyms> (498)
N/A

>  <Target> (498)
Others

>  <Form> (498)
Monohydrate

>  <CAS> (498)
10030-85-0 

>  <URL> (498)
http://www.selleckchem.com/products/L(+)-Rhamnose-Monohydrate.html

$$$$
Luteolin.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (499)
499

>  <Formula> (499)
C15H10O6

>  <MolWeight> (499)
286.2363

>  <Cat> (499)
S2320

>  <Name> (499)
Luteolin

>  <Synonyms> (499)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (499)
PDE

>  <Form> (499)
Free Base

>  <CAS> (499)
491-70-3 

>  <URL> (499)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
Magnolol.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (500)
500

>  <Formula> (500)
C18H18O2

>  <MolWeight> (500)
266.33432

>  <Cat> (500)
S2321

>  <Name> (500)
Magnolol

>  <Synonyms> (500)
2,2'-Bichavicol

>  <Target> (500)
NF-¦ÊB

>  <Form> (500)
Free Base

>  <CAS> (500)
528-43-8

>  <URL> (500)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
matrine.cdx
csChFnd80/10092410252D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (501)
501

>  <Formula> (501)
C15H24N2O

>  <MolWeight> (501)
248.36386

>  <Cat> (501)
S2322

>  <Name> (501)
Matrine ((+)-Matrine)

>  <Synonyms> (501)
(+)-Matrine

>  <Target> (501)
Opioid Receptor

>  <Form> (501)
Free Base

>  <CAS> (501)
519-02-8 

>  <URL> (501)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

$$$$
Morin.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (502)
502

>  <Formula> (502)
C15H12O8

>  <MolWeight> (502)
320.25098

>  <Cat> (502)
S2325

>  <Name> (502)
Morin hydrate (Aurantica)

>  <Synonyms> (502)
N/A

>  <Target> (502)
Others

>  <Form> (502)
Hydrate

>  <CAS> (502)
6202-27-3

>  <URL> (502)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Nalidixic acid.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (503)
503

>  <Formula> (503)
C12H12N2O3

>  <MolWeight> (503)
232.23528

>  <Cat> (503)
S2328

>  <Name> (503)
Nalidixic acid (NegGram)

>  <Synonyms> (503)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (503)
Topoisomerase

>  <Form> (503)
Free Base

>  <CAS> (503)
389-08-2

>  <URL> (503)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Naringin.cdx
csChFnd80/10092410252D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (504)
504

>  <Formula> (504)
C27H32O14

>  <MolWeight> (504)
580.53458

>  <Cat> (504)
S2329

>  <Name> (504)
Naringin (Naringoside)

>  <Synonyms> (504)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (504)
P450 (e.g. CYP17)

>  <Form> (504)
Free Base

>  <CAS> (504)
10236-47-2 

>  <URL> (504)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/10092410252D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (505)
505

>  <Formula> (505)
C28H36O15

>  <MolWeight> (505)
612.57644

>  <Cat> (505)
S2331

>  <Name> (505)
Neohesperidin dihydrochalcone (Nhdc)

>  <Synonyms> (505)
Nhdc, Neohesperidin dc, Neohesperidin dhc 

>  <Target> (505)
Others

>  <Form> (505)
Free Base

>  <CAS> (505)
20702-77-6 

>  <URL> (505)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Oleanolic Acid.cdx
csChFnd80/10092410252D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (506)
506

>  <Formula> (506)
C30H48O3

>  <MolWeight> (506)
456.70032

>  <Cat> (506)
S2334

>  <Name> (506)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (506)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (506)
Antifection

>  <Form> (506)
Free Base

>  <CAS> (506)
508-02-1

>  <URL> (506)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
OROTIC ACID.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (507)
507

>  <Formula> (507)
C5H4N2O4

>  <MolWeight> (507)
156.09626

>  <Cat> (507)
S2336

>  <Name> (507)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (507)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (507)
Others

>  <Form> (507)
Free Base

>  <CAS> (507)
65-86-1

>  <URL> (507)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (508)
508

>  <Formula> (508)
C15H16O3

>  <MolWeight> (508)
244.28574

>  <Cat> (508)
S2337

>  <Name> (508)
Osthole (Osthol)

>  <Synonyms> (508)
Osthol, Ostole, Ostol

>  <Target> (508)
Others

>  <Form> (508)
Free Base

>  <CAS> (508)
484-12-8

>  <URL> (508)
http://www.selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (509)
509

>  <Formula> (509)
C15H24N2O2

>  <MolWeight> (509)
264.36326

>  <Cat> (509)
S2338

>  <Name> (509)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (509)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (509)
Others

>  <Form> (509)
Free Base

>  <CAS> (509)
16837-52-8 

>  <URL> (509)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Paeonol.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (510)
510

>  <Formula> (510)
C9H10O3

>  <MolWeight> (510)
166.1739

>  <Cat> (510)
S2339

>  <Name> (510)
Paeonol (Peonol)

>  <Synonyms> (510)
Peonol

>  <Target> (510)
MAO

>  <Form> (510)
Free Base

>  <CAS> (510)
552-41-0 

>  <URL> (510)
http://www.selleckchem.com/products/Paeonol(Peonol).html

$$$$
Parthenolide.cdx
csChFnd80/10092410252D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (511)
511

>  <Formula> (511)
C15H20O3

>  <MolWeight> (511)
248.3175

>  <Cat> (511)
S2341

>  <Name> (511)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (511)
N/A 

>  <Target> (511)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (511)
Free Base

>  <CAS> (511)
20554-84-1

>  <URL> (511)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Piperine.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (512)
512

>  <Formula> (512)
C17H19NO3

>  <MolWeight> (512)
285.33766

>  <Cat> (512)
S2344

>  <Name> (512)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (512)
Piperin 

>  <Target> (512)
P450 (e.g. CYP17)

>  <Form> (512)
Free Base

>  <CAS> (512)
94-62-2 

>  <URL> (512)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (513)
513

>  <Formula> (513)
C21H20O10

>  <MolWeight> (513)
432.3775

>  <Cat> (513)
S2346

>  <Name> (513)
Puerarin (Kakonein)

>  <Synonyms> (513)
NPI-31G 

>  <Target> (513)
5-HT Receptor

>  <Form> (513)
Free Base

>  <CAS> (513)
3681-99-0

>  <URL> (513)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (514)
514

>  <Formula> (514)
C15H14O9

>  <MolWeight> (514)
338.26626

>  <Cat> (514)
S2347

>  <Name> (514)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (514)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (514)
Others

>  <Form> (514)
Dihydrate

>  <CAS> (514)
6151-25-3

>  <URL> (514)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/10092410252D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (515)
515

>  <Formula> (515)
C18H13N3O

>  <MolWeight> (515)
287.31532

>  <Cat> (515)
S2349

>  <Name> (515)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (515)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (515)
COX

>  <Form> (515)
Free Base

>  <CAS> (515)
84-26-4

>  <URL> (515)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/10092410252D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (516)
516

>  <Formula> (516)
C27H30O16

>  <MolWeight> (516)
610.5175

>  <Cat> (516)
S2350

>  <Name> (516)
Rutin (Rutoside)

>  <Synonyms> (516)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (516)
NULL

>  <Form> (516)
Free Base

>  <CAS> (516)
153-18-4

>  <URL> (516)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Salicin.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (517)
517

>  <Formula> (517)
C13H18O7

>  <MolWeight> (517)
286.27782

>  <Cat> (517)
S2351

>  <Name> (517)
Salicin (Salicoside, Salicine)

>  <Synonyms> (517)
Salicoside, Salicine

>  <Target> (517)
COX

>  <Form> (517)
Free Base

>  <CAS> (517)
138-52-3

>  <URL> (517)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Sclareol.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (518)
518

>  <Formula> (518)
C20H36O2

>  <MolWeight> (518)
308.49864

>  <Cat> (518)
S2354

>  <Name> (518)
Sclareol

>  <Synonyms> (518)
N/A

>  <Target> (518)
Others

>  <Form> (518)
Free Base

>  <CAS> (518)
515-03-7

>  <URL> (518)
http://www.selleckchem.com/products/Sclareol.html

$$$$
Sodium Danshensu.cdx
csChFnd80/10092410252D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (519)
519

>  <Formula> (519)
C9H9NaO5

>  <MolWeight> (519)
220.15453

>  <Cat> (519)
S2401

>  <Name> (519)
Sodium Danshensu

>  <Synonyms> (519)
N/A

>  <Target> (519)
P450

>  <Form> (519)
Sodium Salt

>  <CAS> (519)
67920-52-9

>  <URL> (519)
http://www.selleckchem.com/products/Sodium-Danshensu.html

$$$$
Amantadine HCl.cdx
csChFnd80/10092410252D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (520)
520

>  <Formula> (520)
C10H18ClN

>  <MolWeight> (520)
187.70962

>  <Cat> (520)
S2451

>  <Name> (520)
Amantadine hydrochloride (Symmetrel)

>  <Synonyms> (520)
Symmetrel

>  <Target> (520)
Dopamine Receptor

>  <Form> (520)
Hydrochloride

>  <CAS> (520)
665-66-7

>  <URL> (520)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Amfebutamone HCl.cdx
csChFnd80/10092410252D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (521)
521

>  <Formula> (521)
C13H19Cl2NO

>  <MolWeight> (521)
276.20206

>  <Cat> (521)
S2452

>  <Name> (521)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (521)
Wellbutrin, Zyban, Budeprion

>  <Target> (521)
Dopamine Receptor

>  <Form> (521)
Hydrochloride

>  <CAS> (521)
31677-93-7

>  <URL> (521)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (522)
522

>  <Formula> (522)
C18H29ClN2O

>  <MolWeight> (522)
324.88866

>  <Cat> (522)
S2454

>  <Name> (522)
Bupivacaine hydrochloride (Marcain)

>  <Synonyms> (522)
Marcain, Marcaine, Sensorcaine, Vivacaine 

>  <Target> (522)
Sodium Channel

>  <Form> (522)
Hydrochloride

>  <CAS> (522)
18010-40-7

>  <URL> (522)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/10092410252D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2167    2.9122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (523)
523

>  <Formula> (523)
C7H17ClN2O2

>  <MolWeight> (523)
196.67508

>  <Cat> (523)
S2455

>  <Name> (523)
Bethanechol chloride

>  <Synonyms> (523)
N/A 

>  <Target> (523)
AChR

>  <Form> (523)
quaternary-N Chloride salt

>  <CAS> (523)
590-63-6

>  <URL> (523)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10  4  1  0  0  0  0
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 14  9  1  0  0  0  0
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 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (524)
524

>  <Formula> (524)
C17H20Cl2N2S

>  <MolWeight> (524)
355.3251

>  <Cat> (524)
S2456

>  <Name> (524)
Chlorpromazine HCl

>  <Synonyms> (524)
Sonazine

>  <Target> (524)
Dopamine Receptor, Potassium Channel

>  <Form> (524)
Hydrochloride

>  <CAS> (524)
69-09-0

>  <URL> (524)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clonidine HCl.cdx
csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (525)
525

>  <Formula> (525)
C9H10Cl3N3

>  <MolWeight> (525)
266.5548

>  <Cat> (525)
S2458

>  <Name> (525)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (525)
Catapres

>  <Target> (525)
Adrenergic Receptor

>  <Form> (525)
Hydrochloride

>  <CAS> (525)
4205-91-8

>  <URL> (525)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Clozapine.cdx
csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.2701    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (526)
526

>  <Formula> (526)
C18H19ClN4

>  <MolWeight> (526)
326.82326

>  <Cat> (526)
S2459

>  <Name> (526)
Clozapine (Clozaril)

>  <Synonyms> (526)
Leponex, Fazaclo

>  <Target> (526)
5-HT Receptor

>  <Form> (526)
Free Base

>  <CAS> (526)
5786-21-0

>  <URL> (526)
http://www.selleckchem.com/products/Clozapine(Clozaril).html

$$$$
Domperidone.cdx
csChFnd80/10092410252D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (527)
527

>  <Formula> (527)
C22H24ClN5O2

>  <MolWeight> (527)
425.91126

>  <Cat> (527)
S2461

>  <Name> (527)
Domperidone (Motilium)

>  <Synonyms> (527)
Motilium, Motillium, Motinorm, Costi 

>  <Target> (527)
Dopamine Receptor

>  <Form> (527)
Free Base

>  <CAS> (527)
57808-66-9

>  <URL> (527)
http://www.selleckchem.com/products/Domperidone(Motilium).html

$$$$
Estriol.cdx
csChFnd80/10092410252D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (528)
528

>  <Formula> (528)
C18H24O3

>  <MolWeight> (528)
288.38136

>  <Cat> (528)
S2466

>  <Name> (528)
Estriol

>  <Synonyms> (528)
Oestriol

>  <Target> (528)
Estrogen/progestogen Receptor

>  <Form> (528)
Free Base

>  <CAS> (528)
50-27-1

>  <URL> (528)
http://www.selleckchem.com/products/Estriol(Oestriol).html

$$$$
Famciclovir.cdx
csChFnd80/10092410252D

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 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (529)
529

>  <Formula> (529)
C14H19N5O4

>  <MolWeight> (529)
321.33176

>  <Cat> (529)
S2467

>  <Name> (529)
Famciclovir (Famvir)

>  <Synonyms> (529)
Famvir

>  <Target> (529)
Antifection

>  <Form> (529)
Free Base

>  <CAS> (529)
104227-87-4

>  <URL> (529)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Fenbendazole.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (530)
530

>  <Formula> (530)
C15H13N3O2S

>  <MolWeight> (530)
299.34762

>  <Cat> (530)
S2468

>  <Name> (530)
Fenbendazole (Panacur)

>  <Synonyms> (530)
 Panacur, Safe-Guard

>  <Target> (530)
Antifection

>  <Form> (530)
Free Base

>  <CAS> (530)
43210-67-9

>  <URL> (530)
http://www.selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Gallamine triethiodide.cdx
csChFnd80/10092410252D

 39 36  0  0  0  0  0  0  0  0999 V2000
    8.1209    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7540    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9664    8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540    9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5911    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.7924    3.3392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (531)
531

>  <Formula> (531)
C30H60I3N3O3

>  <MolWeight> (531)
891.52911

>  <Cat> (531)
S2471

>  <Name> (531)
Gallamine triethiodide (Flaxedil)

>  <Synonyms> (531)
Flaxedil

>  <Target> (531)
AChR

>  <Form> (531)
tri-quaternary-N iodide salt

>  <CAS> (531)
65-29-2

>  <URL> (531)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Hexestrol.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (532)
532

>  <Formula> (532)
C18H22O2

>  <MolWeight> (532)
270.36608

>  <Cat> (532)
S2473

>  <Name> (532)
Hexestrol (Bibenzyl)

>  <Synonyms> (532)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex 

>  <Target> (532)
Estrogen/progestogen Receptor

>  <Form> (532)
Free Base

>  <CAS> (532)
84-16-2

>  <URL> (532)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

$$$$
Imatinib.cdx
csChFnd80/10092410252D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (533)
533

>  <Formula> (533)
C29H31N7O

>  <MolWeight> (533)
493.60274

>  <Cat> (533)
S2475

>  <Name> (533)
Imatinib (STI571) 

>  <Synonyms> (533)
STI571, Glivec

>  <Form> (533)
Free Base

>  <CAS> (533)
152459-95-5

>  <URL> (533)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
Lincomycin  HCl.cdx
csChFnd80/10092410252D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.4417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (534)
534

>  <Formula> (534)
C18H35ClN2O6S

>  <MolWeight> (534)
442.9983

>  <Cat> (534)
S2479

>  <Name> (534)
Lincomycin hydrochloride (Lincocin)

>  <Synonyms> (534)
Lincocin

>  <Target> (534)
Antifection

>  <Form> (534)
Hydrochloride

>  <CAS> (534)
859-18-7

>  <URL> (534)
http://www.selleckchem.com/products/Lincomycin-hydrochloride(Lincocin).html

$$$$
Loperamide HCl.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (535)
535

>  <Formula> (535)
C29H34Cl2N2O2

>  <MolWeight> (535)
513.49846

>  <Cat> (535)
S2480

>  <Name> (535)
Loperamide hydrochloride

>  <Synonyms> (535)
N/A

>  <Target> (535)
Opioid Receptor

>  <Form> (535)
Hydrochloride

>  <CAS> (535)
34552-83-5

>  <URL> (535)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
Manidipine.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (536)
536

>  <Formula> (536)
C35H38N4O6

>  <MolWeight> (536)
610.69942

>  <Cat> (536)
S2481

>  <Name> (536)
Manidipine (Manyper)

>  <Synonyms> (536)
Artedil, Iperten 

>  <Target> (536)
Calcium Channel

>  <Form> (536)
Free Base

>  <CAS> (536)
89226-50-6

>  <URL> (536)
http://www.selleckchem.com/products/Manidipine(Manyper).html

$$$$
PCI-32765.cdx
csChFnd80/10092410252D

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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  3 33  1  0  0  0  0
M  END
>  <Mol_ID> (537)
537

>  <Formula> (537)
C25H24N6O2

>  <MolWeight> (537)
440.49706

>  <Cat> (537)
S2680

>  <Name> (537)
PCI-32765 (Ibrutinib)

>  <Synonyms> (537)
N/A

>  <Target> (537)
Src

>  <Form> (537)
Free Base

>  <CAS> (537)
936563-96-1

>  <URL> (537)
http://www.selleckchem.com/products/pci-32765.html

$$$$
Manidipine HCl.cdx
csChFnd80/10092410252D

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1765    6.6427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7766    6.6427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 15 10  1  0  0  0  0
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 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
 35 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  END
>  <Mol_ID> (538)
538

>  <Formula> (538)
C35H40Cl2N4O6

>  <MolWeight> (538)
683.6213

>  <Cat> (538)
S2482

>  <Name> (538)
Manidipine dihydrochloride (CV-4093)

>  <Synonyms> (538)
N/A

>  <Target> (538)
Calcium Channel

>  <Form> (538)
Dihydrochloride

>  <CAS> (538)
89226-75-5

>  <URL> (538)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

$$$$

csChFnd80/10092410252D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (539)
539

>  <Formula> (539)
C22H30Cl2N4O6

>  <MolWeight> (539)
517.4028

>  <Cat> (539)
S2485

>  <Name> (539)
Mitoxantrone 2HCl

>  <Synonyms> (539)
NSC-301739

>  <Target> (539)
Topoisomerase

>  <Form> (539)
Dihydrochloride

>  <CAS> (539)
70476-82-3

>  <URL> (539)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
Moroxydine HCl.cdx
csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (540)
540

>  <Formula> (540)
C6H14ClN5O

>  <MolWeight> (540)
207.66126

>  <Cat> (540)
S2486

>  <Name> (540)
Moroxydine HCl

>  <Synonyms> (540)
N/A

>  <Target> (540)
Antifection

>  <Form> (540)
Hydrochloride

>  <CAS> (540)
3160-91-6

>  <URL> (540)
http://www.selleckchem.com/products/Moroxydine-hydrochloride.html

$$$$
Mycophenolic acid.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (541)
541

>  <Formula> (541)
C17H20O6

>  <MolWeight> (541)
320.3371

>  <Cat> (541)
S2487

>  <Name> (541)
Mycophenolic acid

>  <Synonyms> (541)
Mycophenolate, RS-61443

>  <Target> (541)
Dehydrogenase

>  <Form> (541)
Free Base

>  <CAS> (541)
24280-93-1

>  <URL> (541)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
nateglinide.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (542)
542

>  <Formula> (542)
C19H27NO3

>  <MolWeight> (542)
317.42258

>  <Cat> (542)
S2489

>  <Name> (542)
Nateglinide (Starlix)

>  <Synonyms> (542)
Starlix

>  <Target> (542)
Potassium Channel

>  <Form> (542)
Free Base

>  <CAS> (542)
105816-04-4

>  <URL> (542)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Nitrendipine.cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (543)
543

>  <Formula> (543)
C18H20N2O6

>  <MolWeight> (543)
360.3612

>  <Cat> (543)
S2491

>  <Name> (543)
Nitrendipine

>  <Synonyms> (543)
N/A

>  <Target> (543)
Calcium Channel

>  <Form> (543)
Free Base

>  <CAS> (543)
39562-70-4

>  <URL> (543)
http://www.selleckchem.com/products/Nitrendipine.html

$$$$
Novobiocin sodium.cdx
csChFnd80/10092410252D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (544)
544

>  <Formula> (544)
C31H35N2NaO11

>  <MolWeight> (544)
634.60617

>  <Cat> (544)
S2492

>  <Name> (544)
Novobiocin sodium (Albamycin)

>  <Synonyms> (544)
Albamycin, Cathomycin

>  <Target> (544)
Topoisomerase

>  <Form> (544)
Sodium Salt

>  <CAS> (544)
1476-53-5

>  <URL> (544)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olanzapine.cdx
csChFnd80/10092410252D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (545)
545

>  <Formula> (545)
C17H20N4S

>  <MolWeight> (545)
312.4325

>  <Cat> (545)
S2493

>  <Name> (545)
Olanzapine (Zyprexa)

>  <Synonyms> (545)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (545)
5-HT Receptor, Dopamine Receptor

>  <Form> (545)
Free Base

>  <CAS> (545)
132539-06-1

>  <URL> (545)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Olopatadine HCl.cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (546)
546

>  <Formula> (546)
C21H24ClNO3

>  <MolWeight> (546)
373.87316

>  <Cat> (546)
S2494

>  <Name> (546)
Olopatadine hydrochloride (Opatanol)

>  <Synonyms> (546)
Opatanol, Pataday, Patanase, Allelock 

>  <Target> (546)
Histamine Receptor

>  <Form> (546)
Hydrochloride

>  <CAS> (546)
140462-76-6

>  <URL> (546)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (547)
547

>  <Formula> (547)
C13H12N2O2

>  <MolWeight> (547)
228.24658

>  <Cat> (547)
S2496

>  <Name> (547)
Ozagrel

>  <Synonyms> (547)
OKY 046 

>  <Target> (547)
Factor Xa

>  <Form> (547)
Free Base

>  <CAS> (547)
82571-53-7

>  <URL> (547)
http://www.selleckchem.com/products/Ozagrel.html

$$$$
Pancuronium bromide.cdx
csChFnd80/10092410252D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    6.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    8.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    5.5951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    9.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555   10.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0448    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    7.3224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 16 23  1  1  0  0  0
  2 24  1  6  0  0  0
  4 25  1  6  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 18  1  0  0  0  0
 18 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 23  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
>  <Mol_ID> (548)
548

>  <Formula> (548)
C35H60Br2N2O4

>  <MolWeight> (548)
732.6699

>  <Cat> (548)
S2497

>  <Name> (548)
Pancuronium dibromide

>  <Synonyms> (548)
N/A

>  <Target> (548)
AChR

>  <Form> (548)
di-quaternary-N bromide salt

>  <CAS> (548)
15500-66-0

>  <URL> (548)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/10092410252D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6542    5.0779    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.9476    4.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    5.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    6.1886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6542    6.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    7.5886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2762    5.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    8.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    8.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7189    6.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596    2.3188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  2  0  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Mol_ID> (549)
549

>  <Formula> (549)
C20H29ClN2O4

>  <MolWeight> (549)
396.90826

>  <Cat> (549)
S2502

>  <Name> (549)
Quinine hydrochloride dihydrate

>  <Synonyms> (549)
N/A

>  <Target> (549)
Potassium Channel

>  <Form> (549)
Hydrochloride dihydrate

>  <CAS> (549)
6119-47-7 

>  <URL> (549)
http://www.selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Racecadotril.cdx
csChFnd80/10092410252D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (550)
550

>  <Formula> (550)
C21H23NO4S

>  <MolWeight> (550)
385.47662

>  <Cat> (550)
S2503

>  <Name> (550)
Racecadotril (Acetorphan)

>  <Synonyms> (550)
Acetorphan

>  <Target> (550)
Opioid Receptor

>  <Form> (550)
Free Base

>  <CAS> (550)
81110-73-8

>  <URL> (550)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Ribavirin.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (551)
551

>  <Formula> (551)
C8H12N4O5

>  <MolWeight> (551)
244.20468

>  <Cat> (551)
S2504

>  <Name> (551)
Ribavirin (Copegus)

>  <Synonyms> (551)
Rebetol, Ribasphere, Vilona, Virazole 

>  <Target> (551)
Antifection

>  <Form> (551)
Free Base

>  <CAS> (551)
36791-04-5

>  <URL> (551)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/10092410252D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (552)
552

>  <Formula> (552)
C22H23N3O7S

>  <MolWeight> (552)
473.49892

>  <Cat> (552)
S2505

>  <Name> (552)
Rosiglitazone maleate

>  <Synonyms> (552)
N/A

>  <Target> (552)
PPAR

>  <Form> (552)
Maleate

>  <CAS> (552)
155141-29-0

>  <URL> (552)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (553)
553

>  <Formula> (553)
C17H22BrNO4

>  <MolWeight> (553)
384.26488

>  <Cat> (553)
S2508

>  <Name> (553)
Scopolamine hydrobromide

>  <Synonyms> (553)
N/A

>  <Target> (553)
AChR

>  <Form> (553)
Hydrobromide

>  <CAS> (553)
114-49-8

>  <URL> (553)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

$$$$
Sotalol HCl.cdx
csChFnd80/10092410252D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (554)
554

>  <Formula> (554)
C12H21ClN2O3S

>  <MolWeight> (554)
308.82474

>  <Cat> (554)
S2509

>  <Name> (554)
Sotalol HCl

>  <Synonyms> (554)
Sotalex

>  <Target> (554)
Adrenergic Receptor

>  <Form> (554)
Hydrochloride

>  <CAS> (554)
959-24-0

>  <URL> (554)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Spectinomycin  HCl.cdx
csChFnd80/10092410252D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
  3 18  1  1  0  0  0
  2 19  1  1  0  0  0
  1 20  1  1  0  0  0
  6 21  1  6  0  0  0
  5 22  1  6  0  0  0
 13 23  1  6  0  0  0
  4 24  1  1  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Mol_ID> (555)
555

>  <Formula> (555)
C14H26Cl2N2O7

>  <MolWeight> (555)
405.27144

>  <Cat> (555)
S2510

>  <Name> (555)
Spectinomycin 2HCl

>  <Synonyms> (555)
Actinospectacin

>  <Target> (555)
Antifection

>  <Form> (555)
dihydrochloride

>  <CAS> (555)
21736-83-4

>  <URL> (555)
www.selleckchem.com/products/Spectinomycin--hydrochloride.html

$$$$
Sulfadoxine.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (556)
556

>  <Formula> (556)
C12H14N4O4S

>  <MolWeight> (556)
310.32896

>  <Cat> (556)
S2511

>  <Name> (556)
Sulfadoxine (Sulphadoxine)

>  <Synonyms> (556)
Sulphadoxine

>  <Target> (556)
Antifection

>  <Form> (556)
Free Base

>  <CAS> (556)
2447-57-6

>  <URL> (556)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3031    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (557)
557

>  <Formula> (557)
C21H26ClN

>  <MolWeight> (557)
327.89084

>  <Cat> (557)
S2557

>  <Name> (557)
Terbinafine hydrochloride (Lamisil)

>  <Synonyms> (557)
Zabel

>  <Target> (557)
Antifection

>  <Form> (557)
Hydrochloride

>  <CAS> (557)
78628-80-5

>  <URL> (557)
www.selleckchem.com/products/Terbinafine-hydrochloride(Zabel).html

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/10092410252D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    5.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    4.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3304    6.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    9.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (558)
558

>  <Formula> (558)
C23H39ClN6O7S

>  <MolWeight> (558)
579.10976

>  <Cat> (558)
S2515

>  <Name> (558)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Synonyms> (558)
Levitra 

>  <Target> (558)
PDE

>  <Form> (558)
Hydrochloride trihydrate

>  <CAS> (558)
224785-90-4

>  <URL> (558)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (559)
559

>  <Formula> (559)
C20H24ClN

>  <MolWeight> (559)
313.86426

>  <Cat> (559)
S2517

>  <Name> (559)
Maprotiline hydrochloride

>  <Synonyms> (559)
Deprilept, Ludiomil, Psymion

>  <Target> (559)
Reuptake inhibitor

>  <Form> (559)
Hydrochloride

>  <CAS> (559)
10347-81-6

>  <URL> (559)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (560)
560

>  <Formula> (560)
C14H15ClN2

>  <MolWeight> (560)
246.7353

>  <Cat> (560)
S2519

>  <Name> (560)
Naphazoline hydrochloride (Naphcon)

>  <Synonyms> (560)
Naphcon, Albalon

>  <Target> (560)
Adrenergic Receptor

>  <Form> (560)
Hydrochloride

>  <CAS> (560)
550-99-2

>  <URL> (560)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Epinephrine bitartrate.cdx
csChFnd80/10092410252D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2484    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (561)
561

>  <Formula> (561)
C13H19NO9

>  <MolWeight> (561)
333.29126

>  <Cat> (561)
S2521

>  <Name> (561)
Epinephrine bitartrate (Adrenalinium)

>  <Synonyms> (561)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate 

>  <Target> (561)
Adrenergic Receptor

>  <Form> (561)
tartrate

>  <CAS> (561)
51-42-3

>  <URL> (561)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

$$$$
Phenytoin sodium.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0750    4.7545    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
M  END
>  <Mol_ID> (562)
562

>  <Formula> (562)
C15H11N2NaO2

>  <MolWeight> (562)
274.24981

>  <Cat> (562)
S2524

>  <Name> (562)
Phenytoin sodium (Dilantin)

>  <Synonyms> (562)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek 

>  <Target> (562)
Sodium Channel

>  <Form> (562)
Sodium Salt

>  <CAS> (562)
630-93-3

>  <URL> (562)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

$$$$
Phenytoin.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    4.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    6.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (563)
563

>  <Formula> (563)
C15H12N2O2

>  <MolWeight> (563)
252.26798

>  <Cat> (563)
S2525

>  <Name> (563)
Phenytoin (Lepitoin)

>  <Synonyms> (563)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (563)
Sodium Channel

>  <Form> (563)
Free Base

>  <CAS> (563)
57-41-0

>  <URL> (563)
http://www.selleckchem.com/products/Phenytoin-Lepitoin.html

$$$$
Ciclopirox.cdx
csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (564)
564

>  <Formula> (564)
C12H17NO2

>  <MolWeight> (564)
207.26888

>  <Cat> (564)
S2528

>  <Name> (564)
Ciclopirox (Penlac)

>  <Synonyms> (564)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (564)
ATPase

>  <Form> (564)
Free Base

>  <CAS> (564)
29342-05-0

>  <URL> (564)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Dopamine hydrochloride.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (565)
565

>  <Formula> (565)
C8H12ClNO2

>  <MolWeight> (565)
189.63938

>  <Cat> (565)
S2529

>  <Name> (565)
Dopamine hydrochloride (Inotropin)

>  <Synonyms> (565)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin 

>  <Target> (565)
Dopamine Receptor

>  <Form> (565)
Hydrochloride 

>  <CAS> (565)
62-31-7

>  <URL> (565)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (566)
566

>  <Formula> (566)
C17H22ClNO3

>  <MolWeight> (566)
323.81448

>  <Cat> (566)
S2533

>  <Name> (566)
Ritodrine hydrochloride (Yutopar)

>  <Synonyms> (566)
DU 21220; Miolene; NSC 291565

>  <Target> (566)
Adrenergic Receptor

>  <Form> (566)
Hydrochloride

>  <CAS> (566)
23239-51-2

>  <URL> (566)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Isoconazole nitrate.cdx
csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    6.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   10.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   10.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8054    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8054    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (567)
567

>  <Formula> (567)
C18H15Cl4N3O4

>  <MolWeight> (567)
479.1414

>  <Cat> (567)
S2534

>  <Name> (567)
Isoconazole nitrate (Travogen)

>  <Synonyms> (567)
Adestan G 100, Fazol, Gyno-Travogen, R 15454, Travogyn 

>  <Target> (567)
Antifection

>  <Form> (567)
Nitrate 

>  <CAS> (567)
24168-96-5

>  <URL> (567)
http://www.selleckchem.com/products/Isoconazole-nitrate-Travogen.html

$$$$
Econazole nitrate.cdx
csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (568)
568

>  <Formula> (568)
C18H16Cl3N3O4

>  <MolWeight> (568)
444.69634

>  <Cat> (568)
S2535

>  <Name> (568)
Econazole nitrate (Spectazole)

>  <Synonyms> (568)
Ecostatin, Epi-Pevaryl, Gyno-Pevaryl, Gynoryl, Ifenec, Micogin, NSC 243115, Palavale, Pevaryl 

>  <Target> (568)
Calcium Channel

>  <Form> (568)
Nitrate

>  <CAS> (568)
24169-02-6

>  <URL> (568)
http://www.selleckchem.com/products/Econazole-nitrate-Spectazole.html

$$$$
Miconazole.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (569)
569

>  <Formula> (569)
C18H14Cl4N2O

>  <MolWeight> (569)
416.12856

>  <Cat> (569)
S2536

>  <Name> (569)
Miconazole (Monistat)

>  <Synonyms> (569)
Daktarin IV, MJR 1762, Monistat IV, NSC 170986, R 18134, Zimybase 

>  <Target> (569)
Others

>  <Form> (569)
Free Base

>  <CAS> (569)
22916-47-8

>  <URL> (569)
http://www.selleckchem.com/products/Miconazole-Monistat.html

$$$$
Secnidazole.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    3.8980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9765    4.8348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2272    2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (570)
570

>  <Formula> (570)
C7H11N3O3

>  <MolWeight> (570)
185.18054

>  <Cat> (570)
S2537

>  <Name> (570)
Secnidazole (Flagentyl)

>  <Synonyms> (570)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (570)
Antifection

>  <Form> (570)
Free Base

>  <CAS> (570)
3366-95-8

>  <URL> (570)
http://www.selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
untitled.cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    1.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    3.1595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2132    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9479    3.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0436    3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1335    4.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4246    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2122    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    6.7035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (571)
571

>  <Formula> (571)
C19H18ClN3O5S

>  <MolWeight> (571)
435.88132

>  <Cat> (571)
S3002

>  <Name> (571)
Rivaroxaban (Xarelto)

>  <Synonyms> (571)
N/A 

>  <Target> (571)
Factor Xa

>  <Form> (571)
Free Base

>  <CAS> (571)
366789-02-8

>  <URL> (571)
http://www.selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/10092410252D

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    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.0198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (572)
572

>  <Formula> (572)
C19H34ClNO2

>  <MolWeight> (572)
343.93176

>  <Cat> (572)
S5002

>  <Name> (572)
Fingolimod (FTY720) HCl

>  <Synonyms> (572)
Gilenia 

>  <Target> (572)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (572)
Hydrochloride

>  <URL> (572)
http://www.selleckchem.com/products/FTY720.html

$$$$
P.cdx
csChFnd80/10092410252D

 57 60  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2046    3.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 24 21  1  0  0  0  0
 18 25  1  6  0  0  0
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 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
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 29 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  6  0  0  0
 32 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  1  0  0  0
 41 42  1  0  0  0  0
 14 43  1  1  0  0  0
 16 44  1  1  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
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 49 50  1  0  0  0  0
 38 51  1  1  0  0  0
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 40 53  1  6  0  0  0
 40 54  1  0  0  0  0
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 56 55  2  0  0  0  0
 56 57  1  0  0  0  0
M  END
>  <Mol_ID> (573)
573

>  <Formula> (573)
C43H68ClNO11

>  <MolWeight> (573)
810.45312

>  <Cat> (573)
S5004

>  <Name> (573)
Pimecrolimus

>  <Synonyms> (573)
Elidel, SDZ-ASM-981

>  <Target> (573)
Others

>  <Form> (573)
Free Base

>  <CAS> (573)
137071-32-0

>  <URL> (573)
http://www.selleckchem.com/products/Pimecrolimus.html

$$$$
Toremifene Citrate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (574)
574

>  <Formula> (574)
C32H36ClNO8

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Toremifene Citrate (Fareston, Acapodene)

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Fareston, Acapodene

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Estrogen/progestogen Receptor

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Citrate 

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89778-27-8

>  <URL> (574)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

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>  <Mol_ID> (575)
575

>  <Formula> (575)
C22H18FN7O

>  <MolWeight> (575)
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CAL-101 (GS-1101)

>  <Synonyms> (575)
CAL101

>  <Target> (575)
PI3K 

>  <Form> (575)
Free Base

>  <CAS> (575)
870281-82-6

>  <URL> (575)
http://www.selleckchem.com/products/CAL-101.html

$$$$
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csChFnd80/10092410252D

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>  <Mol_ID> (576)
576

>  <Formula> (576)
C34H50N8O3

>  <MolWeight> (576)
618.8126

>  <Cat> (576)
S2235

>  <Name> (576)
BI6727 (Volasertib)

>  <Synonyms> (576)
N/A 

>  <Target> (576)
PLK 

>  <Form> (576)
Free Base

>  <CAS> (576)
755038-65-4

>  <URL> (576)
http://www.selleckchem.com/products/BI6727-Volasertib.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (577)
577

>  <Formula> (577)
C20H16ClN5O3

>  <MolWeight> (577)
409.82574

>  <Cat> (577)
S2231

>  <Name> (577)
Telatinib (BAY 57-9352)

>  <Synonyms> (577)
N/A 

>  <Target> (577)
VEGFR, PDGFR, c-Kit

>  <Form> (577)
Free Base

>  <CAS> (577)
332012-40-5

>  <URL> (577)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
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csChFnd80/10092410252D

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    6.0538   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 19  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  1  0  0  0
 25 30  1  1  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
 26 39  1  6  0  0  0
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 36 41  1  6  0  0  0
 37 42  1  6  0  0  0
 30 43  1  0  0  0  0
M  END
>  <Mol_ID> (578)
578

>  <Formula> (578)
C28H34O15

>  <MolWeight> (578)
610.56056

>  <Cat> (578)
S2332

>  <Name> (578)
Neohesperidin

>  <Synonyms> (578)
N/A

>  <Target> (578)
ROS

>  <Form> (578)
Free Base

>  <CAS> (578)
13241-33-3 

>  <URL> (578)
http://www.selleckchem.com/products/Neohesperidin.html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6481    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    3.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8309    3.8982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 10 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (579)
579

>  <Formula> (579)
C19H24Cl2N2

>  <MolWeight> (579)
351.31326

>  <Cat> (579)
S2541

>  <Name> (579)
Clomipramine hydrochloride (Anafranil)

>  <Synonyms> (579)
Anafranil

>  <Target> (579)
5-HT Receptor

>  <Form> (579)
Hydrochloride

>  <CAS> (579)
17321-77-6

>  <URL> (579)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
Ceftiofur hydrochloride.cdx
csChFnd80/10092410252D

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    9.8136    2.8146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    6.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 13  1  0  0  0  0
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 20 15  2  0  0  0  0
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  2 22  1  1  0  0  0
  8 23  1  1  0  0  0
  8 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 28  2  0  0  0  0
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M  END
>  <Mol_ID> (580)
580

>  <Formula> (580)
C19H18ClN5O7S3

>  <MolWeight> (580)
560.02352

>  <Cat> (580)
S2543

>  <Name> (580)
Ceftiofur hydrochloride 

>  <Synonyms> (580)
N/A

>  <Target> (580)
Antifection

>  <Form> (580)
Hydrochloride 

>  <CAS> (580)
103980-44-5

>  <URL> (580)
http://www.selleckchem.com/products/Ceftiofur-hydrochloride.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 10 11  1  0  0  0  0
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 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (581)
581

>  <Formula> (581)
C10H16ClN5

>  <MolWeight> (581)
241.72054

>  <Cat> (581)
S2542

>  <Name> (581)
Phenformin hydrochloride 

>  <Synonyms> (581)
N/A

>  <Target> (581)
AMPK

>  <Form> (581)
Hydrochloride 

>  <CAS> (581)
834-28-6

>  <URL> (581)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
erythromycin.cdx
csChFnd80/10092410252D

 52 54  0  0  0  0  0  0  0  0999 V2000
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    8.3622    4.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7083    5.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    4.7734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7627    5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4165    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7788    6.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7923    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4626    4.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3450    6.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051    7.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035    5.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9932    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6454    1.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932    3.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3521    3.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 28  1  1  0  0  0  0
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 34 35  1  0  0  0  0
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 39 34  1  0  0  0  0
 23 35  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  1  0  0  0
 28 45  1  6  0  0  0
 28 46  1  1  0  0  0
 38 37  1  0  0  0  0
 36 37  1  0  0  0  0
 35 36  1  0  0  0  0
 27 29  1  1  0  0  0
 39 40  1  6  0  0  0
 34 47  1  6  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 48  1  1  0  0  0
 32 44  1  0  0  0  0
 32 49  1  6  0  0  0
 31 50  1  1  0  0  0
 44 51  1  0  0  0  0
 35 52  1  1  0  0  0
M  END
>  <Mol_ID> (582)
582

>  <Formula> (582)
C37H67NO13

>  <MolWeight> (582)
733.92678

>  <Cat> (582)
s1635

>  <Name> (582)
Erythromycin

>  <Synonyms> (582)
E-Mycin

>  <Target> (582)
Antifection

>  <Form> (582)
Free Base

>  <CAS> (582)
114-07-8

>  <URL> (582)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

$$$$
CK-1827452.cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
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 25 20  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (583)
583

>  <Formula> (583)
C20H24FN5O3

>  <MolWeight> (583)
401.4346632

>  <Cat> (583)
S2623

>  <Name> (583)
Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (583)
CK-1827452, CK1827452 

>  <Target> (583)
ATPase

>  <Form> (583)
Free Base

>  <CAS> (583)
873697-71-3

>  <URL> (583)
http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
Trospium chloride.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.7530   10.2591    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.3404    6.9562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    8.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5669    9.7107    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2603    7.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028    6.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    5.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2326    5.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    9.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366    4.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    4.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341    5.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5293    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6293    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3293    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6293    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   10.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   11.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   11.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   10.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  1  0  0  0
  5 11  1  6  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 23 17  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32  6  1  0  0  0  0
M  END
>  <Mol_ID> (584)
584

>  <Formula> (584)
C25H30ClNO3

>  <MolWeight> (584)
427.9636

>  <Cat> (584)
S2549

>  <Name> (584)
Trospium chloride (Sanctura)

>  <Synonyms> (584)
Sanctura

>  <Target> (584)
AChR

>  <Form> (584)
quaternary-N chloride salt

>  <CAS> (584)
10405-02-4

>  <URL> (584)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
Clomifene citrate.cdx
csChFnd80/10092410252D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3158    7.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6330    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (585)
585

>  <Formula> (585)
C32H36ClNO8

>  <MolWeight> (585)
598.08314

>  <Cat> (585)
S2561

>  <Name> (585)
Clomifene citrate (Serophene)

>  <Synonyms> (585)
Clomid, Serophene, Milophene

>  <Target> (585)
Estrogen/progestogen Receptor

>  <Form> (585)
Citrate

>  <CAS> (585)
50-41-9

>  <URL> (585)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
Cloxacillin sodium.cdx
csChFnd80/10092410252D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9743    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7058    3.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5287    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    5.7993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    6.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    3.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   10.2749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    1.9171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0469   10.3832    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3743    6.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  5 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (586)
586

>  <Formula> (586)
C19H19ClN3NaO6S

>  <MolWeight> (586)
475.87843

>  <Cat> (586)
S2564

>  <Name> (586)
Cloxacillin sodium

>  <Synonyms> (586)
Cloxapen, Cloxacap, Orbenin

>  <Target> (586)
Antifection

>  <Form> (586)
Sodium Salt & hydrate

>  <CAS> (586)
7081-44-9

>  <URL> (586)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
Niacin(acid).cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (587)
587

>  <Formula> (587)
C6H5NO2

>  <MolWeight> (587)
123.1094

>  <Cat> (587)
S1744

>  <Name> (587)
Niacin (Nicotinic acid)

>  <Synonyms> (587)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (587)
Vitamin

>  <Form> (587)
Free Base

>  <CAS> (587)
59-67-6

>  <URL> (587)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Cortisone acetate.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (588)
588

>  <Formula> (588)
C23H30O6

>  <MolWeight> (588)
402.4807

>  <Cat> (588)
S2559

>  <Name> (588)
Cortisone acetate (Cortone)

>  <Synonyms> (588)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (588)
Glucocorticoid Receptor

>  <Form> (588)
Free Base

>  <CAS> (588)
18357

>  <URL> (588)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (589)
589

>  <Formula> (589)
C11H18ClNO3

>  <MolWeight> (589)
247.71852

>  <Cat> (589)
S2566

>  <Name> (589)
Isoprenaline hydrochloride

>  <Synonyms> (589)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747 

>  <Target> (589)
Adrenergic Receptor

>  <Form> (589)
Hydrochloride

>  <CAS> (589)
51-30-9

>  <URL> (589)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    2.8453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    4.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4815    4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    6.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    1.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (590)
590

>  <Formula> (590)
C18H19N3O3S

>  <MolWeight> (590)
357.42676

>  <Cat> (590)
S2556

>  <Name> (590)
Rosiglitazone (Avandia)

>  <Synonyms> (590)
Avandia, BRL-49653

>  <Target> (590)
PPAR

>  <Form> (590)
Free Base

>  <CAS> (590)
122320-73-4

>  <URL> (590)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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PKC

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Free Base

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1009820-21-6

>  <URL> (592)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

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700874-72-2

>  <URL> (593)
http://www.selleckchem.com/products/ly2157299.html

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>  <URL> (594)
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>  <Mol_ID> (595)
595

>  <Formula> (595)
C10H10N2O

>  <MolWeight> (595)
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>  <Cat> (595)
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>  <Name> (595)
Edaravone (MCI-186)

>  <Synonyms> (595)
Radicut 

>  <Target> (595)
Others

>  <Form> (595)
Free Base

>  <CAS> (595)
89-25-8

>  <URL> (595)
http://www.selleckchem.com/products/Edaravone.html

$$$$
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>  <Mol_ID> (596)
596

>  <Formula> (596)
C20H19F2N3O5

>  <MolWeight> (596)
419.3787664

>  <Cat> (596)
S2667

>  <Name> (596)
Dolutegravir (GSK1349572)

>  <Synonyms> (596)
S/GSK1349572

>  <Target> (596)
Integrase

>  <Form> (596)
Free Base

>  <CAS> (596)
1051375-16-6

>  <URL> (596)
http://www.selleckchem.com/products/s-gsk1349572.html

$$$$
Suplatast tosylate.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (597)
597

>  <Formula> (597)
C23H33NO7S2

>  <MolWeight> (597)
499.64062

>  <Cat> (597)
S2015

>  <Name> (597)
Suplatast tosylate

>  <Synonyms> (597)
IPD 1151T

>  <Target> (597)
IL Receptor

>  <Form> (597)
Tosylate

>  <CAS> (597)
94055-76-2

>  <URL> (597)
http://www.selleckchem.com/products/suplatast-tosilate.html

$$$$
LIDEX-E (fluocinonide).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (598)
598

>  <Formula> (598)
C26H32F2O7

>  <MolWeight> (598)
494.5248864

>  <Cat> (598)
S2608

>  <Name> (598)
Fluocinonide (Vanos)

>  <Synonyms> (598)
Fluonex, Lidex, Lidex-E, Lonide, Lyderm 

>  <Target> (598)
Glucocorticoid Receptor

>  <Form> (598)
Free Base

>  <CAS> (598)
356-12-7

>  <URL> (598)
http://www.selleckchem.com/products/Fluocinonide(Vanos).html

$$$$
Curcumin.cdx
csChFnd80/10092410252D

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   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (599)
599

>  <Formula> (599)
C21H20O6

>  <MolWeight> (599)
368.3799

>  <Cat> (599)
S1848

>  <Name> (599)
Curcumin

>  <Synonyms> (599)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (599)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (599)
Free Base

>  <CAS> (599)
458-37-7

>  <URL> (599)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Prednisolone acetate.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 14 24  1  1  0  0  0
 12 25  1  1  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (600)
600

>  <Formula> (600)
C23H30O6

>  <MolWeight> (600)
402.4807

>  <Cat> (600)
S2570

>  <Name> (600)
Prednisolone acetate (Omnipred)

>  <Synonyms> (600)
Omnipred

>  <Target> (600)
Glucocorticoid Receptor

>  <Form> (600)
Free Base

>  <CAS> (600)
52-21-1

>  <URL> (600)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (601)
601

>  <Formula> (601)
C6H8O4

>  <MolWeight> (601)
144.12532

>  <Cat> (601)
S2586

>  <Name> (601)
Dimethyl Fumarate

>  <Synonyms> (601)
N/A

>  <Target> (601)
Others

>  <Form> (601)
Free Base

>  <CAS> (601)
624-49-7

>  <URL> (601)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
Clinofbrate.cdx
csChFnd80/10092410252D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.9425    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    7.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7300    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0004    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3038    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 18  7  1  0  0  0  0
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 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (602)
602

>  <Formula> (602)
C28H36O6

>  <MolWeight> (602)
468.58184

>  <Cat> (602)
S2664

>  <Name> (602)
Clinofibrate

>  <Synonyms> (602)
Lipoclin

>  <Target> (602)
RAAS

>  <Form> (602)
Free Base

>  <CAS> (602)
30299-08-2

>  <URL> (602)
http://www.selleckchem.com/products/clinofibrate.html

$$$$
SNX5422.cdx
csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    0.3112    3.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6414    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4290    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0579    3.8207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.4827    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6910    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8992    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1074    1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3156    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8992    3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3414    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7366    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 20 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (603)
603

>  <Formula> (603)
C25H30F3N5O4

>  <MolWeight> (603)
521.5320096

>  <Cat> (603)
S2656

>  <Name> (603)
PF-04929113 (SNX-5422)

>  <Synonyms> (603)
N/A 

>  <Target> (603)
HSP

>  <Form> (603)
Free Base

>  <CAS> (603)
908115-27-5

>  <URL> (603)
http://www.selleckchem.com/products/pf-04929113.html

$$$$
Ciprofibrate.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (604)
604

>  <Formula> (604)
C13H14Cl2O3

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>  <Cat> (604)
S2665

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Ciprofibrate

>  <Synonyms> (604)
N/A

>  <Target> (604)
PPAR

>  <Form> (604)
Free Base

>  <CAS> (604)
52214-84-3

>  <URL> (604)
http://www.selleckchem.com/products/ciprofibrate.html

$$$$
Amoxicillin sodium.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (605)
605

>  <Formula> (605)
C16H18N3NaO5S

>  <MolWeight> (605)
387.38599

>  <Cat> (605)
S2565

>  <Name> (605)
Amoxicillin sodium (Amox)

>  <Synonyms> (605)
Amoxycillin 

>  <Target> (605)
Antifection

>  <Form> (605)
Sodium Salt

>  <CAS> (605)
34642-77-8

>  <URL> (605)
http://www.selleckchem.com/products/amoxicillin-(amox).html

$$$$
KX2-391.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (606)
606

>  <Formula> (606)
C26H29N3O3

>  <MolWeight> (606)
431.52676

>  <Cat> (606)
S2700

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KX2-391

>  <Synonyms> (606)
N/A

>  <Target> (606)
Src

>  <Form> (606)
Free Base

>  <CAS> (606)
897016-82-9

>  <URL> (606)
http://www.selleckchem.com/products/kx2-391.html

$$$$
GSK1070916.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (607)
607

>  <Formula> (607)
C30H33N7O

>  <MolWeight> (607)
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>  <Cat> (607)
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GSK1070916

>  <Synonyms> (607)
N/A 

>  <Target> (607)
Aurora Kinase

>  <Form> (607)
Free Base

>  <CAS> (607)
942918-07-2

>  <URL> (607)
http://www.selleckchem.com/products/gsk1070916.html

$$$$
TG101348.cdx
csChFnd80/10092410252D

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   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
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 19 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 29 23  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (608)
608

>  <Formula> (608)
C27H36N6O3S

>  <MolWeight> (608)
524.67814

>  <Cat> (608)
S2736

>  <Name> (608)
Fedratinib (SAR302503, TG101348)

>  <Synonyms> (608)
N/A

>  <Target> (608)
JAK 

>  <Form> (608)
Free Base

>  <CAS> (608)
936091-26-8

>  <URL> (608)
http://www.selleckchem.com/products/tg-101348.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/10092410252D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7414    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13  4  1  0  0  0  0
  1 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  1  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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 24 25  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (609)
609

>  <Formula> (609)
C20H23BrN2O4

>  <MolWeight> (609)
435.31162

>  <Cat> (609)
S2585

>  <Name> (609)
Brompheniramine hydrogen maleate

>  <Synonyms> (609)
N/A

>  <Target> (609)
Histamine Receptor

>  <Form> (609)
Maleate

>  <CAS> (609)
980-71-2

>  <URL> (609)
http://www.selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (610)
610

>  <Formula> (610)
C24H26N2O4

>  <MolWeight> (610)
406.47424

>  <Cat> (610)
S1831

>  <Name> (610)
Carvedilol

>  <Synonyms> (610)
Coreg, Dilatrend

>  <Target> (610)
Adrenergic Receptor

>  <Form> (610)
Free Base

>  <CAS> (610)
72956-09-3

>  <URL> (610)
http://www.selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    3.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (611)
611

>  <Formula> (611)
C9H14ClNO2

>  <MolWeight> (611)
203.66596

>  <Cat> (611)
S2569

>  <Name> (611)
Phenylephrine hydrochloride

>  <Synonyms> (611)
N/A

>  <Target> (611)
Adrenergic Receptor

>  <Form> (611)
Hydrochloride

>  <CAS> (611)
61-76-7

>  <URL> (611)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 24  1  1  0  0  0
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M  END
>  <Mol_ID> (612)
612

>  <Formula> (612)
C24H34O4

>  <MolWeight> (612)
386.52436

>  <Cat> (612)
S2567

>  <Name> (612)
Medroxyprogesterone acetate

>  <Synonyms> (612)
Medroxyprogesterone 17-acetate, MPA 

>  <Target> (612)
Estrogen/progestogen Receptor

>  <Form> (612)
Free Base

>  <CAS> (612)
71-58-9

>  <URL> (612)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (613)
613

>  <Formula> (613)
C16H25ClN2O

>  <MolWeight> (613)
296.8355

>  <Cat> (613)
S3189

>  <Name> (613)
Ropinirole HCl

>  <Synonyms> (613)
N/A 

>  <Target> (613)
Dopamine Receptor

>  <Form> (613)
HCl

>  <CAS> (613)
91374-20-8

>  <URL> (613)
http://www.selleckchem.com/products/ropinirole-hydrochloride.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (614)
614

>  <Formula> (614)
C21H21Cl2NO5

>  <MolWeight> (614)
438.30114

>  <Cat> (614)
S2679

>  <Name> (614)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (614)
N/A

>  <Target> (614)
CDK

>  <Form> (614)
Hydrochloride

>  <CAS> (614)
131740-09-5

>  <URL> (614)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PF299804.cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (615)
615

>  <Formula> (615)
C24H25ClFN5O2

>  <MolWeight> (615)
469.9390032

>  <Cat> (615)
S2727

>  <Name> (615)
Dacomitinib (PF299804, PF-00299804)

>  <Synonyms> (615)
N/A

>  <Target> (615)
EGFR

>  <Form> (615)
Free Base

>  <CAS> (615)
1110813-31-4

>  <URL> (615)
http://www.selleckchem.com/products/pf299804.html

$$$$
INK 128.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (616)
616

>  <Formula> (616)
C15H15N7O

>  <MolWeight> (616)
309.3259

>  <Cat> (616)
S2811

>  <Name> (616)
INK 128 (MLN0128)

>  <Synonyms> (616)
N/A 

>  <Target> (616)
mTOR 

>  <Form> (616)
Free Base

>  <CAS> (616)
1224844-38-5

>  <URL> (616)
http://www.selleckchem.com/products/ink128.html

$$$$
Linagliptin.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (617)
617

>  <Formula> (617)
C25H28N8O2

>  <MolWeight> (617)
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>  <Cat> (617)
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>  <Name> (617)
Linagliptin (BI-1356)

>  <Synonyms> (617)
N/A 

>  <Target> (617)
DPP-4

>  <Form> (617)
Free Base

>  <CAS> (617)
668270-12-0

>  <URL> (617)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

$$$$
SCH727965.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (618)
618

>  <Formula> (618)
C21H28N6O2

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Dinaciclib (SCH727965)

>  <Synonyms> (618)
N/A 

>  <Target> (618)
CDK

>  <Form> (618)
Free Base

>  <CAS> (618)
779353-01-4

>  <URL> (618)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

$$$$
CP868569.cdx
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>  <Mol_ID> (619)
619

>  <Formula> (619)
C26H29N5O2

>  <MolWeight> (619)
443.54076

>  <Cat> (619)
S2730

>  <Name> (619)
Crenolanib (CP-868596)

>  <Synonyms> (619)
N/A 

>  <Target> (619)
PDGFR

>  <Form> (619)
Free Base

>  <CAS> (619)
670220-88-9

>  <URL> (619)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
Erdosteine.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (620)
620

>  <Formula> (620)
C8H11NO4S2

>  <MolWeight> (620)
249.30724

>  <Cat> (620)
S1825

>  <Name> (620)
Erdosteine

>  <Synonyms> (620)
N/A

>  <Target> (620)
Others

>  <Form> (620)
Free Base

>  <CAS> (620)
84611-23-4 

>  <URL> (620)
http://www.selleckchem.com/products/erdosteine.html

$$$$
Fenoprofen calcium.cdx
csChFnd80/10092410252D

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 14  3  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (621)
621

>  <Formula> (621)
C30H26CaO6

>  <MolWeight> (621)
522.60184

>  <Cat> (621)
S1823

>  <Name> (621)
Fenoprofen calcium

>  <Synonyms> (621)
Nalfon

>  <Target> (621)
Immunology & Inflammation related

>  <Form> (621)
Calcium salt

>  <CAS> (621)
34597-40-5 

>  <URL> (621)
http://www.selleckchem.com/products/fenoprofen-calcium.html

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/10092410252D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   12.8181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2329   10.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9654   10.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2392    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4517    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3719    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9392    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 30 25  1  0  0  0  0
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 31 32  2  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 37  1  0  0  0  0
M  END
>  <Mol_ID> (622)
622

>  <Formula> (622)
C29H30N6O6

>  <MolWeight> (622)
558.5851

>  <Cat> (622)
S1604

>  <Name> (622)
Olmesartan medoxomil (Benicar)

>  <Synonyms> (622)
Olmetec 

>  <Target> (622)
RAAS

>  <Form> (622)
Free Base

>  <CAS> (622)
144689-63-4

>  <URL> (622)
http://www.selleckchem.com/products/olmesartan-medoxomil-Benicar.html

$$$$
Pramipexole.cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (623)
623

>  <Formula> (623)
C10H17N3S

>  <MolWeight> (623)
211.32708

>  <Cat> (623)
S2460

>  <Name> (623)
Pramipexole (Mirapex)

>  <Synonyms> (623)
Mirapexin, Sifrol

>  <Target> (623)
Dopamine Receptor

>  <Form> (623)
Free Base

>  <CAS> (623)
104632-26-0

>  <URL> (623)
http://www.selleckchem.com/products/Pramipexole-Mirapex.html

$$$$
Adenine hydrochloride.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9397    1.4097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (624)
624

>  <Formula> (624)
C5H6ClN5

>  <MolWeight> (624)
171.58764

>  <Cat> (624)
S1983

>  <Name> (624)
Adenine hydrochloride

>  <Synonyms> (624)
N/A

>  <Target> (624)
DNA/RNA Synthesis

>  <Form> (624)
Hydrochloride

>  <CAS> (624)
2922-28-3 

>  <URL> (624)
http://www.selleckchem.com/products/adenine-hydrochloride.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/10092410252D

 38 40  0  0  0  0  0  0  0  0999 V2000
   12.1033    5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7322    3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    7.8434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  1  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  9 25  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 16 35  1  0  0  0  0
  7 15  1  0  0  0  0
 15 36  2  0  0  0  0
  3 17  1  0  0  0  0
 17 37  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (625)
625

>  <Formula> (625)
C28H32ClN3O6

>  <MolWeight> (625)
542.02318

>  <Cat> (625)
S2017

>  <Name> (625)
Benidipine hydrochloride

>  <Synonyms> (625)
N/A

>  <Target> (625)
calcium channel

>  <Form> (625)
Hydrochloride

>  <CAS> (625)
91599-74-5

>  <URL> (625)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

$$$$
Clorsulon.cdx
csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
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  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (626)
626

>  <Formula> (626)
C8H8Cl3N3O4S2

>  <MolWeight> (626)
380.65582

>  <Cat> (626)
S2613

>  <Name> (626)
Clorsulon

>  <Synonyms> (626)
N/A

>  <Target> (626)
Antifection

>  <Form> (626)
Free Base

>  <CAS> (626)
60200-06-8

>  <URL> (626)
http://www.selleckchem.com/products/clorsulon.html

$$$$
Fluticasone propionate.cdx
csChFnd80/10092410252D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4268    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6350    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    8.1253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (627)
627

>  <Formula> (627)
C25H31F3O5S

>  <MolWeight> (627)
500.5708496

>  <Cat> (627)
S1992

>  <Name> (627)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (627)
N/A 

>  <Target> (627)
Glucocorticoid Receptor

>  <Form> (627)
Free Base

>  <CAS> (627)
80474-14-2

>  <URL> (627)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/10092410252D

 58 59  0  0  0  0  0  0  0  0999 V2000
   23.4623    5.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8829    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5076    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    4.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    7.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1256   11.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5342   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353   10.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.1471   13.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    8.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417   10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0288    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (628)
628

>  <Formula> (628)
C42H52N4O12

>  <MolWeight> (628)
804.88188

>  <Cat> (628)
S2020

>  <Name> (628)
Formoterol hemifumarate

>  <Synonyms> (628)
N/A

>  <Target> (628)
Adrenergic Receptor

>  <Form> (628)
Hemifumarate

>  <CAS> (628)
43229-80-7

>  <URL> (628)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (629)
629

>  <Formula> (629)
C23H23NO5S

>  <MolWeight> (629)
425.49742

>  <Cat> (629)
S2024

>  <Name> (629)
Ketotifen fumarate (Zaditor)

>  <Synonyms> (629)
N/A 

>  <Target> (629)
Histamine Receptor

>  <Form> (629)
Fumarate 

>  <CAS> (629)
34580-14-8

>  <URL> (629)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Lacidipine.cdx
csChFnd80/10092410252D

 33 34  0  0  0  0  0  0  0  0999 V2000
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   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (630)
630

>  <Formula> (630)
C26H33NO6

>  <MolWeight> (630)
455.54332

>  <Cat> (630)
S1994

>  <Name> (630)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (630)
Lacipil, Motens

>  <Target> (630)
Calcium Channel 

>  <Form> (630)
Free Base

>  <CAS> (630)
103890-78-4

>  <URL> (630)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/10092410252D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2370    3.4117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8476    2.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  5  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (631)
631

>  <Formula> (631)
C17H19N3

>  <MolWeight> (631)
265.35286

>  <Cat> (631)
S2016

>  <Name> (631)
Mirtazapine (Remeron, Avanza)

>  <Synonyms> (631)
N/A 

>  <Target> (631)
5-HT Receptor

>  <Form> (631)
Free Base

>  <CAS> (631)
85650-52-8 

>  <URL> (631)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Mometasone furoate.cdx
csChFnd80/10092410252D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3425    7.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (632)
632

>  <Formula> (632)
C27H30Cl2O6

>  <MolWeight> (632)
521.4295

>  <Cat> (632)
S1987

>  <Name> (632)
Mometasone furoate

>  <Synonyms> (632)
N/A

>  <Target> (632)
Glucocorticoid Receptor

>  <Form> (632)
Furoate

>  <CAS> (632)
83919-23-7

>  <URL> (632)
http://www.selleckchem.com/products/mometasone-furoate.html

$$$$
Pidotimod.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.5487    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    2.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    4.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    3.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4617    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  6  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 11 15  1  0  0  0  0
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 12  9  1  6  0  0  0
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M  END
>  <Mol_ID> (633)
633

>  <Formula> (633)
C9H12N2O4S

>  <MolWeight> (633)
244.26758

>  <Cat> (633)
S3106

>  <Name> (633)
Pidotimod

>  <Synonyms> (633)
N/A 

>  <Target> (633)
Others

>  <Form> (633)
Free Base

>  <CAS> (633)
121808-62-6

>  <URL> (633)
http://www.selleckchem.com/products/pidotimod.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (634)
634

>  <Formula> (634)
C8H12ClNO3

>  <MolWeight> (634)
205.63878

>  <Cat> (634)
S3113

>  <Name> (634)
Pyridoxine hydrochloride

>  <Synonyms> (634)
N/A 

>  <Target> (634)
Vitamin

>  <Form> (634)
Hydrochloride

>  <CAS> (634)
58-56-0

>  <URL> (634)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/10092410252D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (635)
635

>  <Formula> (635)
C15H25ClN2O2

>  <MolWeight> (635)
300.8242

>  <Cat> (635)
S2573

>  <Name> (635)
Tetracaine hydrochloride (Pontocaine)

>  <Synonyms> (635)
N/A 

>  <Target> (635)
Calcium Channel

>  <Form> (635)
Hydrochloride 

>  <CAS> (635)
136-47-0

>  <URL> (635)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (636)
636

>  <Formula> (636)
C20H30ClN5O3

>  <MolWeight> (636)
423.9369

>  <Cat> (636)
S2025

>  <Name> (636)
Urapidil hydrochloride

>  <Synonyms> (636)
N/A

>  <Target> (636)
5-HT Receptor

>  <Form> (636)
Hydrochloride

>  <CAS> (636)
64887-14-5

>  <URL> (636)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Albendazole oxide.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5097    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9049    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (637)
637

>  <Formula> (637)
C12H15N3O3S

>  <MolWeight> (637)
281.3308

>  <Cat> (637)
S1836

>  <Name> (637)
Albendazole Oxide (Ricobendazole)

>  <Synonyms> (637)
N/A 

>  <Target> (637)
Microtubule Associated

>  <Form> (637)
Free Base

>  <CAS> (637)
54029-12-8

>  <URL> (637)
http://www.selleckchem.com/products/albendazole-oxide-ricobendazole.html

$$$$
Alibendol.cdx
csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (638)
638

>  <Formula> (638)
C13H17NO4

>  <MolWeight> (638)
251.27838

>  <Cat> (638)
S1928

>  <Name> (638)
Alibendol

>  <Synonyms> (638)
N/A

>  <Target> (638)
Others

>  <Form> (638)
Free Base

>  <CAS> (638)
26750-81-2

>  <URL> (638)
http://www.selleckchem.com/products/alibendol.html

$$$$
Aspartame.cdx
csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 13  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (639)
639

>  <Formula> (639)
C14H18N2O5

>  <MolWeight> (639)
294.30312

>  <Cat> (639)
S2036

>  <Name> (639)
Aspartame

>  <Synonyms> (639)
Nutrasweet

>  <Target> (639)
Others

>  <Form> (639)
Free Base

>  <CAS> (639)
22839-47-0

>  <URL> (639)
http://www.selleckchem.com/products/aspartame.html

$$$$
Bifonazole.cdx
csChFnd80/10092410252D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (640)
640

>  <Formula> (640)
C22H18N2

>  <MolWeight> (640)
310.39172

>  <Cat> (640)
S1854

>  <Name> (640)
Bifonazole

>  <Synonyms> (640)
N/A

>  <Target> (640)
Antifection

>  <Form> (640)
Free Base

>  <CAS> (640)
60628-96-8

>  <URL> (640)
http://www.selleckchem.com/products/bifonazole.html

$$$$
Butoconazole nitrate.cdx
csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (641)
641

>  <Formula> (641)
C19H18Cl3N3O3S

>  <MolWeight> (641)
474.78852

>  <Cat> (641)
S1833

>  <Name> (641)
Butoconazole nitrate

>  <Synonyms> (641)
N/A

>  <Target> (641)
Antifection

>  <Form> (641)
Nitrate

>  <CAS> (641)
64872-77-1

>  <URL> (641)
http://www.selleckchem.com/products/butoconazole-nitrate.html

$$$$
Ganciclovir.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (642)
642

>  <Formula> (642)
C9H13N5O4

>  <MolWeight> (642)
255.23062

>  <Cat> (642)
S1878

>  <Name> (642)
Ganciclovir

>  <Synonyms> (642)
Cytovene

>  <Target> (642)
Antifection

>  <Form> (642)
Free Base

>  <CAS> (642)
82410-32-0

>  <URL> (642)
http://www.selleckchem.com/products/ganciclovir.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0498    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    4.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8498    4.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    5.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (643)
643

>  <Formula> (643)
C18H23N3O4S

>  <MolWeight> (643)
377.45792

>  <Cat> (643)
S2038

>  <Name> (643)
Phentolamine Mesylate 

>  <Synonyms> (643)
Regitine

>  <Target> (643)
adrenergic receptor

>  <Form> (643)
Mesylate 

>  <CAS> (643)
65-28-1

>  <URL> (643)
http://www.selleckchem.com/products/phentolamine-mesilate.html

$$$$
Sulphadimethoxine.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0538    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  2 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  2  1  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (644)
644

>  <Formula> (644)
C12H14N4O4S

>  <MolWeight> (644)
310.32896

>  <Cat> (644)
S1962

>  <Name> (644)
Sulphadimethoxine

>  <Synonyms> (644)
Di-Methox, Albon

>  <Target> (644)
Antifection

>  <Form> (644)
Free Base

>  <CAS> (644)
122-11-2

>  <URL> (644)
http://www.selleckchem.com/products/sulphadimethoxine.html

$$$$
Uridine.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (645)
645

>  <Formula> (645)
C9H12N2O6

>  <MolWeight> (645)
244.20138

>  <Cat> (645)
S2029

>  <Name> (645)
Uridine

>  <Synonyms> (645)
N/A

>  <Target> (645)
DNA/RNA Synthesis

>  <Form> (645)
Free Base

>  <CAS> (645)
58-96-8

>  <URL> (645)
http://www.selleckchem.com/products/uridine.html

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/10092410252D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8303    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (646)
646

>  <Formula> (646)
C18H28N2O7

>  <MolWeight> (646)
384.42412

>  <Cat> (646)
S1657

>  <Name> (646)
Enalaprilat dihydrate

>  <Synonyms> (646)
N/A

>  <Target> (646)
RAAS

>  <Form> (646)
Dihydrate

>  <CAS> (646)
84680-54-6 

>  <URL> (646)
http://www.selleckchem.com/products/Enalaprilat.html

$$$$
Cefoperazone acid.cdx
csChFnd80/10092410252D

 45 49  0  0  0  0  0  0  0  0999 V2000
    5.8404   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   10.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    9.6324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2653   11.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   12.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6653   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   13.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   11.7324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   13.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   14.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   11.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   10.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518   12.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518    9.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    9.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3605   11.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859    8.7204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3335    9.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6248    7.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6114    6.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2503    5.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9590    6.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256    2.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2402    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3235    8.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6758    8.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0381    9.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0482   10.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6959   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3857   10.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    5.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1880    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1645    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    8.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  2  0  0  0  0
  7 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 25 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 25  1  0  0  0  0
 37 40  1  0  0  0  0
 30 41  2  0  0  0  0
 31 42  2  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 45  1  6  0  0  0
M  END
>  <Mol_ID> (647)
647

>  <Formula> (647)
C25H27N9O8S2

>  <MolWeight> (647)
645.66738

>  <Cat> (647)
S1611

>  <Name> (647)
Cefoperazone (Cefobid)

>  <Synonyms> (647)
N/A 

>  <Target> (647)
Antifection

>  <Form> (647)
Free Base

>  <CAS> (647)
62893-19-0

>  <URL> (647)
http://www.selleckchem.com/products/cefoperazone-cefobid.html

$$$$
Acemetacin.cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907    6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  2  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (648)
648

>  <Formula> (648)
C21H18ClNO6

>  <MolWeight> (648)
415.82372

>  <Cat> (648)
S2602

>  <Name> (648)
Acemetacin (Emflex)

>  <Synonyms> (648)
N/A 

>  <Target> (648)
COX

>  <Form> (648)
Free Base

>  <CAS> (648)
53164-05-9

>  <URL> (648)
http://www.selleckchem.com/products/acemetacin-emflex.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/10092410252D

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5619    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121    9.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.8195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0748   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    9.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2873    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
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 29 30  1  0  0  0  0
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 34 35  1  0  0  0  0
 31 36  1  6  0  0  0
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 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 48 13  1  0  0  0  0
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 30 50  1  6  0  0  0
 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (649)
649

>  <Formula> (649)
C33H47NO13

>  <MolWeight> (649)
665.72518

>  <Cat> (649)
S1517

>  <Name> (649)
Natamycin

>  <Synonyms> (649)
Pimaricin

>  <Target> (649)
Antifection

>  <Form> (649)
Free Base

>  <CAS> (649)
7681-93-8

>  <URL> (649)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/10092410252D

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7575   10.4879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3948    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8196    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.6072   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5450    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9699    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3948    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6072    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0279   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 44 24  1  0  0  0  0
 32 45  2  0  0  0  0
 45 33  1  0  0  0  0
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 29 47  1  6  0  0  0
 26 48  1  6  0  0  0
 28 49  1  1  0  0  0
 20 50  1  1  0  0  0
 22 51  1  1  0  0  0
 25 52  1  1  0  0  0
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 24 67  1  1  0  0  0
M  END
>  <Mol_ID> (650)
650

>  <Formula> (650)
C47H75NO17

>  <MolWeight> (650)
926.0949

>  <Cat> (650)
S1934

>  <Name> (650)
Nystatin (Fungicidin)

>  <Synonyms> (650)
N/A

>  <Target> (650)
Others

>  <Form> (650)
Free Base

>  <CAS> (650)
1400-61-9

>  <URL> (650)
http://www.selleckchem.com/products/Nystatin(Mycostatin).htm

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  3  9  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (651)
651

>  <Formula> (651)
C17H26ClNO4

>  <MolWeight> (651)
343.84564

>  <Cat> (651)
S2607

>  <Name> (651)
Buflomedil HCl

>  <Synonyms> (651)
N/A

>  <Target> (651)
Adrenergic Receptor

>  <Form> (651)
Hydrochloride

>  <CAS> (651)
35543-24-9

>  <URL> (651)
http://www.selleckchem.com/products/auflomedil-hcl.html

$$$$
Clobetasol propionate.cdx
csChFnd80/10092410252D

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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
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 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
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 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (652)
652

>  <Formula> (652)
C25H32ClFO5

>  <MolWeight> (652)
466.9699832

>  <Cat> (652)
S2584

>  <Name> (652)
Clobetasol propionate

>  <Synonyms> (652)
N/A

>  <Target> (652)
Glucocorticoid Receptor

>  <Form> (652)
Free Base

>  <CAS> (652)
25122-46-7

>  <URL> (652)
http://www.selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
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 15 16  1  0  0  0  0
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 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (653)
653

>  <Formula> (653)
C15H10Cl2N2O2

>  <MolWeight> (653)
321.1581

>  <Cat> (653)
S2610

>  <Name> (653)
Lonidamine

>  <Synonyms> (653)
N/A

>  <Target> (653)
Others

>  <Form> (653)
Free Base

>  <CAS> (653)
50264-69-2

>  <URL> (653)
http://www.selleckchem.com/products/lonidamine.html

$$$$
L-Thyroxine.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  1  0  0  0
M  END
>  <Mol_ID> (654)
654

>  <Formula> (654)
C15H11I4NO4

>  <MolWeight> (654)
776.87002

>  <Cat> (654)
S2599

>  <Name> (654)
L-Thyroxine

>  <Synonyms> (654)
N/A

>  <Target> (654)
Others

>  <Form> (654)
Free Base

>  <CAS> (654)
51-48-9

>  <URL> (654)
http://www.selleckchem.com/products/l-thyroxine.html

$$$$
Miglitol.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0951    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (655)
655

>  <Formula> (655)
C8H17NO5

>  <MolWeight> (655)
207.22428

>  <Cat> (655)
S2589

>  <Name> (655)
Miglitol (Glyset)

>  <Synonyms> (655)
N/A 

>  <Target> (655)
Others

>  <Form> (655)
Free Base

>  <CAS> (655)
72432-03-2

>  <URL> (655)
http://www.selleckchem.com/products/miglitol-glyset.html

$$$$
Phenacetin.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (656)
656

>  <Formula> (656)
C10H13NO2

>  <MolWeight> (656)
179.21572

>  <Cat> (656)
S2577

>  <Name> (656)
Phenacetin

>  <Synonyms> (656)
N/A

>  <Target> (656)
COX

>  <Form> (656)
Free Base

>  <CAS> (656)
62-44-2

>  <URL> (656)
http://www.selleckchem.com/products/phenacetin.html

$$$$
Pioglitazone.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.3259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    2.8953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
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M  END
>  <Mol_ID> (657)
657

>  <Formula> (657)
C19H20N2O3S

>  <MolWeight> (657)
356.4387

>  <Cat> (657)
S2590

>  <Name> (657)
Pioglitazone (Actos)

>  <Synonyms> (657)
N/A 

>  <Target> (657)
PPAR

>  <Form> (657)
Free Base

>  <CAS> (657)
111025-46-8

>  <URL> (657)
http://www.selleckchem.com/products/pioglitazone-actos.html

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/10092410252D

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.5207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    1.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8535    2.5227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 10 19  2  0  0  0  0
  6 20  1  0  0  0  0
  8 21  1  1  0  0  0
 12 22  1  1  0  0  0
  7 23  1  1  0  0  0
 15 24  1  1  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 15 32  1  6  0  0  0
  7 33  1  6  0  0  0
  9  8  1  0  0  0  0
 14 34  1  0  0  0  0
 13 35  1  1  0  0  0
M  END
>  <Mol_ID> (658)
658

>  <Formula> (658)
C22H25ClN2O8

>  <MolWeight> (658)
480.8955

>  <Cat> (658)
S2574

>  <Name> (658)
Tetracycline hydrochloride

>  <Synonyms> (658)
N/A

>  <Target> (658)
Antifection

>  <Form> (658)
Hydrochloride

>  <CAS> (658)
64-75-5

>  <URL> (658)
http://www.selleckchem.com/products/tetracycline-hydrochloride.html

$$$$
Thiamphenicol.cdx
csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.3173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.3173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
M  END
>  <Mol_ID> (659)
659

>  <Formula> (659)
C12H15Cl2NO5S

>  <MolWeight> (659)
356.2222

>  <Cat> (659)
S2583

>  <Name> (659)
Thiamphenicol (Thiophenicol)

>  <Synonyms> (659)
N/A 

>  <Target> (659)
Antifection

>  <Form> (659)
Free Base

>  <CAS> (659)
15318-45-3

>  <URL> (659)
http://www.selleckchem.com/products/thiamphenicol-thiophenicol.html

$$$$
Tolfenamic acid.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
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  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (660)
660

>  <Formula> (660)
C14H12ClNO2

>  <MolWeight> (660)
261.70358

>  <Cat> (660)
S1959

>  <Name> (660)
Tolfenamic acid

>  <Synonyms> (660)
N/A

>  <Target> (660)
COX

>  <Form> (660)
Free Base

>  <CAS> (660)
13710-19-5

>  <URL> (660)
http://www.selleckchem.com/products/tolfenamic-acid.html

$$$$
Tolvaptan.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.6055    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    1.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    5.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4510    5.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    5.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    3.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    5.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0841    5.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2965    5.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2965    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0841    7.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    5.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    4.5693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9027    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  4  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (661)
661

>  <Formula> (661)
C26H25ClN2O3

>  <MolWeight> (661)
448.9413

>  <Cat> (661)
S2593

>  <Name> (661)
Tolvaptan (OPC-41061)

>  <Synonyms> (661)
Samsca 

>  <Target> (661)
Estrogen/progestogen Receptor

>  <Form> (661)
Free Base

>  <CAS> (661)
150683-30-0

>  <URL> (661)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Zidovudine.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    2.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (662)
662

>  <Formula> (662)
C10H13N5O4

>  <MolWeight> (662)
267.24132

>  <Cat> (662)
S2579

>  <Name> (662)
Zidovudine (Retrovir)

>  <Synonyms> (662)
azidothymidine

>  <Target> (662)
Reverse Transcriptase

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30516-87-1

>  <URL> (662)
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$$$$
Geniposide.cdx
csChFnd80/10092410252D

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24512-63-8

>  <URL> (663)
http://www.selleckchem.com/products/geniposide.html

$$$$
Gliclazide.cdx
csChFnd80/10092410252D

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Potassium Channel

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Free Base

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21187-98-4

>  <URL> (664)
http://www.selleckchem.com/products/gliclazide-diamicron.html

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Idebenone.cdx
csChFnd80/10092410252D

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ROS

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Free Base

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58186-27-9

>  <URL> (665)
http://www.selleckchem.com/products/idebenone.html

$$$$
Paeoniflorin.cdx
csChFnd80/10092410252D

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23180-57-6 

>  <URL> (666)
http://www.selleckchem.com/products/paeoniflorin.html

$$$$
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csChFnd80/10092410252D

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M  END
>  <Mol_ID> (667)
667

>  <Formula> (667)
C25H31ClN2O5

>  <MolWeight> (667)
474.97704

>  <Cat> (667)
S2581

>  <Name> (667)
Quinapril hydrochloride (Accupril)

>  <Synonyms> (667)
N/A 

>  <Target> (667)
RAAS

>  <Form> (667)
Hydrochloride

>  <CAS> (667)
82586-55-8

>  <URL> (667)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Atracurium besylate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (668)
668

>  <Formula> (668)
C65H82N2O18S2

>  <MolWeight> (668)
1243.47918

>  <Cat> (668)
S1832

>  <Name> (668)
Atracurium besylate

>  <Synonyms> (668)
N/A

>  <Target> (668)
AChR

>  <Form> (668)
Dibesylate

>  <CAS> (668)
64228-81-5

>  <URL> (668)
http://www.selleckchem.com/products/atracurium-besylate.html

$$$$
Captopril.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  3  1  1  6  0  0  0
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  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (669)
669

>  <Formula> (669)
C9H15NO3S

>  <MolWeight> (669)
217.2853

>  <Cat> (669)
S2051

>  <Name> (669)
Captopril (Capoten)

>  <Synonyms> (669)
N/A 

>  <Target> (669)
RAAS

>  <Form> (669)
Free Base

>  <CAS> (669)
62571-86-2

>  <URL> (669)
http://www.selleckchem.com/products/captopril-capoten.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8476    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    2.4743    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (670)
670

>  <Formula> (670)
C21H22ClN

>  <MolWeight> (670)
323.85908

>  <Cat> (670)
S2044

>  <Name> (670)
Cyproheptadine hydrochloride (Periactin)

>  <Synonyms> (670)
N/A 

>  <Target> (670)
Histamine Receptor

>  <Form> (670)
Hydrochloride

>  <CAS> (670)
969-33-5 

>  <URL> (670)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Cyproterone acetate.cdx
csChFnd80/10092410252D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  6  0  0  0
  6 20  1  6  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (671)
671

>  <Formula> (671)
C24H29ClO4

>  <MolWeight> (671)
416.93766

>  <Cat> (671)
S2042

>  <Name> (671)
Cyproterone acetate

>  <Synonyms> (671)
N/A

>  <Target> (671)
Androgen Receptor/P450

>  <Form> (671)
Free Base

>  <CAS> (671)
427-51-0

>  <URL> (671)
http://www.selleckchem.com/products/cyproterone-acetate.html

$$$$
Cytidine.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (672)
672

>  <Formula> (672)
C9H13N3O5

>  <MolWeight> (672)
243.21662

>  <Cat> (672)
S2053

>  <Name> (672)
Cytidine

>  <Synonyms> (672)
N/A

>  <Target> (672)
Others

>  <Form> (672)
Free Base

>  <CAS> (672)
65-46-3

>  <URL> (672)
http://www.selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (673)
673

>  <Formula> (673)
C9H11FN2O5

>  <MolWeight> (673)
246.1924432

>  <Cat> (673)
S2045

>  <Name> (673)
Doxifluridine

>  <Synonyms> (673)
N/A

>  <Target> (673)
Phosphorylase

>  <Form> (673)
Free Base

>  <CAS> (673)
436349

>  <URL> (673)
http://www.selleckchem.com/products/doxifluridine.html

$$$$
Gimeracil.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (674)
674

>  <Formula> (674)
C5H4ClNO2

>  <MolWeight> (674)
145.54376

>  <Cat> (674)
S2055

>  <Name> (674)
Gimeracil

>  <Synonyms> (674)
N/A

>  <Target> (674)
Dehydrogenase

>  <Form> (674)
Free Base

>  <CAS> (674)
103766-25-2

>  <URL> (674)
http://www.selleckchem.com/products/gimeracil.html

$$$$
Memantine HCl.cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (675)
675

>  <Formula> (675)
C12H22ClN

>  <MolWeight> (675)
215.76278

>  <Cat> (675)
S2043

>  <Name> (675)
Memantine hydrochloride (Namenda)

>  <Synonyms> (675)
N/A 

>  <Target> (675)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (675)
Hydrochloride

>  <CAS> (675)
41100-52-1

>  <URL> (675)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
Thalidomide.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (676)
676

>  <Formula> (676)
C13H10N2O4

>  <MolWeight> (676)
258.2295

>  <Cat> (676)
S1193

>  <Name> (676)
Thalidomide

>  <Synonyms> (676)
Thalomid 

>  <Target> (676)
E3 Ligase ,TNF-alpha

>  <Form> (676)
Free Base

>  <CAS> (676)
50-35-1

>  <URL> (676)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (677)
677

>  <Formula> (677)
C23H36N2O2

>  <MolWeight> (677)
372.54414

>  <Cat> (677)
S1197

>  <Name> (677)
Finasteride

>  <Synonyms> (677)
N/A 

>  <Target> (677)
5-alpha Reductase

>  <Form> (677)
Free Base

>  <CAS> (677)
98319-26-7

>  <URL> (677)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/10092410252D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7701    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (678)
678

>  <Formula> (678)
C22H35NO8

>  <MolWeight> (678)
441.5152

>  <Cat> (678)
S1206

>  <Name> (678)
Bisoprolol fumarate

>  <Synonyms> (678)
EMD33512

>  <Target> (678)
Adrenergic Receptor

>  <Form> (678)
fumarate

>  <CAS> (678)
104344-23-2

>  <URL> (678)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Dacarbazine.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (679)
679

>  <Formula> (679)
C6H10N6O

>  <MolWeight> (679)
182.1832

>  <Cat> (679)
S1221

>  <Name> (679)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (679)
DTIC 

>  <Target> (679)
DNA/RNA Synthesis

>  <Form> (679)
Free Base

>  <CAS> (679)
891986

>  <URL> (679)
http://www.selleckchem.com/products/Dacarbazine.html

$$$$
Entecavir hydrate.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (680)
680

>  <Formula> (680)
C12H17N5O4

>  <MolWeight> (680)
295.29448

>  <Cat> (680)
S1252

>  <Name> (680)
Entecavir hydrate

>  <Synonyms> (680)
Baraclude 

>  <Target> (680)
Reverse Transcriptase

>  <Form> (680)
Hydrate

>  <CAS> (680)
209216-23-9

>  <URL> (680)
http://www.selleckchem.com/products/Entecavir.html

$$$$
Rufinamide.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    0.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (681)
681

>  <Formula> (681)
C10H8F2N4O

>  <MolWeight> (681)
238.1935264

>  <Cat> (681)
S1256

>  <Name> (681)
Rufinamide (Banzel)

>  <Synonyms> (681)
Banzel 

>  <Target> (681)
Sodium Channel

>  <Form> (681)
Free Base

>  <CAS> (681)
106308-44-5

>  <URL> (681)
http://www.selleckchem.com/products/Rufinamide.html

$$$$
Acarbose.cdx
csChFnd80/10092410252D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5240    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (682)
682

>  <Formula> (682)
C25H43NO18

>  <MolWeight> (682)
645.60482

>  <Cat> (682)
S1271

>  <Name> (682)
Acarbose

>  <Synonyms> (682)
Prandase, Precose, Glucobay, Bay-g 5421 

>  <Target> (682)
Others

>  <Form> (682)
Free Base

>  <CAS> (682)
56180-94-0

>  <URL> (682)
http://www.selleckchem.com/products/Acarbose.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/10092410252D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (683)
683

>  <Formula> (683)
C14H22N2O

>  <MolWeight> (683)
234.33728

>  <Cat> (683)
S1357

>  <Name> (683)
Lidocaine (Alphacaine)

>  <Synonyms> (683)
Alphacaine, Xylocaine, lignocaine

>  <Target> (683)
Histamine Receptor

>  <Form> (683)
Free Base

>  <CAS> (683)
137-58-6

>  <URL> (683)
http://www.selleckchem.com/products/Lidocaine.html

$$$$

csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4530   10.3749    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.0931    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    7.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    6.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7245    8.3328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2669    9.8265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9603    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    5.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    9.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    5.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    4.5566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    0.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341    2.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  1  0  0  0
  4 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  1  0  0  0
  6 15  1  6  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (684)
684

>  <Formula> (684)
C19H24BrNO5S2

>  <MolWeight> (684)
490.43156

>  <Cat> (684)
S2547

>  <Name> (684)
Tiotropium Bromide hydrate

>  <Synonyms> (684)
N/A 

>  <Target> (684)
AChR

>  <Form> (684)
quaternary-N bromide salt&hydr

>  <CAS> (684)
139404-48-1

>  <URL> (684)
http://www.selleckchem.com/products/Tiotropium-Bromide-hydrate.html

$$$$
Tioxolone.cdx
csChFnd80/10092410252D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (685)
685

>  <Formula> (685)
C7H4O3S

>  <MolWeight> (685)
168.16986

>  <Cat> (685)
S2603

>  <Name> (685)
Tioxolone

>  <Synonyms> (685)
N/A 

>  <Target> (685)
Carbonic Anhydrase

>  <Form> (685)
Free Base

>  <CAS> (685)
4991-65-5

>  <URL> (685)
http://www.selleckchem.com/products/tioxolone.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (686)
686

>  <Formula> (686)
C18H30ClNO3

>  <MolWeight> (686)
343.8887

>  <Cat> (686)
S1827

>  <Name> (686)
Betaxolol hydrochloride (Betoptic)

>  <Synonyms> (686)
Lokren ,Kerlone 

>  <Target> (686)
Adrenergic Receptor

>  <Form> (686)
Hydrochloride

>  <CAS> (686)
63659-19-8

>  <URL> (686)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (687)
687

>  <Formula> (687)
C7H6NaO3

>  <MolWeight> (687)
161.11051

>  <Cat> (687)
S3137

>  <Name> (687)
Sodium salicylate

>  <Synonyms> (687)
N/A 

>  <Target> (687)
NF-¦ÊB

>  <Form> (687)
sodium salt

>  <CAS> (687)
54-21-7

>  <URL> (687)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
Sulfamerazine.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (688)
688

>  <Formula> (688)
C11H12N4O2S

>  <MolWeight> (688)
264.30358

>  <Cat> (688)
S3132

>  <Name> (688)
Sulfamerazine

>  <Synonyms> (688)
N/A 

>  <Target> (688)
Antifection

>  <Form> (688)
Free Base

>  <CAS> (688)
127-79-7

>  <URL> (688)
http://www.selleckchem.com/products/sulfamerazine.html

$$$$
Sulfamethazine.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 10  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <Mol_ID> (689)
689

>  <Formula> (689)
C12H14N4O2S

>  <MolWeight> (689)
278.33016

>  <Cat> (689)
S3133

>  <Name> (689)
Sulfamethazine

>  <Synonyms> (689)
N/A 

>  <Target> (689)
Antifection

>  <Form> (689)
Free Base

>  <CAS> (689)
57-68-1

>  <URL> (689)
http://www.selleckchem.com/products/sulfamethazine.html

$$$$
Trimethoprim.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (690)
690

>  <Formula> (690)
C14H18N4O3

>  <MolWeight> (690)
290.31772

>  <Cat> (690)
S3129

>  <Name> (690)
Trimethoprim

>  <Synonyms> (690)
N/A 

>  <Target> (690)
Antifection

>  <Form> (690)
Free Base

>  <CAS> (690)
738-70-5

>  <URL> (690)
http://www.selleckchem.com/products/trimethoprim.html

$$$$
Estradiol Valerate.cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (691)
691

>  <Formula> (691)
C23H32O3

>  <MolWeight> (691)
356.49838

>  <Cat> (691)
S3149

>  <Name> (691)
Estradiol valerate

>  <Synonyms> (691)
N/A 

>  <Target> (691)
Estrogen/progestogen Receptor

>  <Form> (691)
Free Base

>  <CAS> (691)
979-32-8

>  <URL> (691)
http://www.selleckchem.com/products/estradiol-valerate.html

$$$$
Articaine hydrochloride.cdx
csChFnd80/10092410252D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.5536    3.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.8030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043    1.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1970    2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    6.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
 10 17  2  0  0  0  0
  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (692)
692

>  <Formula> (692)
C13H21ClN2O3S

>  <MolWeight> (692)
320.83544

>  <Cat> (692)
S3150

>  <Name> (692)
Articaine HCl

>  <Synonyms> (692)
N/A 

>  <Target> (692)
Others

>  <Form> (692)
Hydrochloride

>  <CAS> (692)
23964-57-0

>  <URL> (692)
http://www.selleckchem.com/products/articaine-hydrochloride.html

$$$$
Gliquidone.cdx
csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   17.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 27  1  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <Mol_ID> (693)
693

>  <Formula> (693)
C27H33N3O6S

>  <MolWeight> (693)
527.63242

>  <Cat> (693)
S3151

>  <Name> (693)
Gliquidone

>  <Synonyms> (693)
Glurenorm 

>  <Target> (693)
Potassium Channel

>  <Form> (693)
Free Base

>  <CAS> (693)
33342-05-1

>  <URL> (693)
http://www.selleckchem.com/products/gliquidone.html

$$$$
Butenafine Hydrochloride.cdx
csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.8000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3738    0.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (694)
694

>  <Formula> (694)
C23H28ClN

>  <MolWeight> (694)
353.92812

>  <Cat> (694)
S3154

>  <Name> (694)
Butenafine HCl

>  <Synonyms> (694)
N/A 

>  <Target> (694)
Antifection

>  <Form> (694)
HCl

>  <CAS> (694)
101827-46-7

>  <URL> (694)
http://www.selleckchem.com/products/butenafine-hydrochloride.html

$$$$
Mepivacaine hydrochloride.cdx
csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (695)
695

>  <Formula> (695)
C15H23ClN2O

>  <MolWeight> (695)
282.80892

>  <Cat> (695)
S3155

>  <Name> (695)
Mepivacaine HCl

>  <Synonyms> (695)
N/A 

>  <Target> (695)
Sodium Channel

>  <Form> (695)
HCl

>  <CAS> (695)
1722-62-9

>  <URL> (695)
http://www.selleckchem.com/products/mepivacaine-hydrochloride.html

$$$$
Tylosin tartrate.cdx
csChFnd80/10092410252D

 76 78  0  0  0  0  0  0  0  0999 V2000
    7.2578   11.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    9.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075   11.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3200   12.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3200   13.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075   14.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   14.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   13.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   15.5182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951   16.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   15.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   17.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    8.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   16.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   14.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364   13.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413   11.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.0158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331   13.4158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   14.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   13.4158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   12.0158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   11.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   15.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   16.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   14.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    9.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   11.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5444    7.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5444    6.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7568    5.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9692    6.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.7568    8.2051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1775    8.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7568    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3361    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1775    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3857    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1775    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6941    9.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5486    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3361    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1237    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1237    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3361    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5486    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364   12.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4324    1.6552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6449    2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    2.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449    3.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573    1.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    3.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 14  1  0  0  0  0
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 16 12  2  0  0  0  0
 15 17  2  0  0  0  0
  4 18  2  0  0  0  0
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 10 20  1  6  0  0  0
  8 21  1  6  0  0  0
  2 22  1  6  0  0  0
 13 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
  1 26  1  1  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 28  1  0  0  0  0
 30 34  1  1  0  0  0
 31 35  1  1  0  0  0
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 34 37  1  0  0  0  0
 29 38  1  1  0  0  0
 38 39  1  0  0  0  0
  7 40  1  6  0  0  0
  9 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 46 48  1  6  0  0  0
 44 49  1  6  0  0  0
 43 50  1  1  0  0  0
 45 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 41 47  1  0  0  0  0
 47 54  1  6  0  0  0
 49 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 55  1  0  0  0  0
 57 61  1  6  0  0  0
 59 62  1  6  0  0  0
 59 63  1  1  0  0  0
 58 64  1  1  0  0  0
 55 65  1  6  0  0  0
 24 66  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 67 71  2  0  0  0  0
 67 72  1  0  0  0  0
 70 73  2  0  0  0  0
 70 74  1  0  0  0  0
 69 75  1  6  0  0  0
 68 76  1  6  0  0  0
M  END
>  <Mol_ID> (696)
696

>  <Formula> (696)
C50H83NO23

>  <MolWeight> (696)
1066.18692

>  <Cat> (696)
S3162

>  <Name> (696)
Tylosin tartrate

>  <Synonyms> (696)
N/A 

>  <Target> (696)
Antifection

>  <Form> (696)
Tartrate

>  <CAS> (696)
74610-55-2

>  <URL> (696)
http://www.selleckchem.com/products/tylosin-tartrate.html

$$$$
Benztropine mesylate.cdx
csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6309    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6309    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    6.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283    5.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    5.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (697)
697

>  <Formula> (697)
C22H29NO4S

>  <MolWeight> (697)
403.53496

>  <Cat> (697)
S3163

>  <Name> (697)
Benztropine mesylate

>  <Synonyms> (697)
N/A 

>  <Target> (697)
Histamine Receptor

>  <Form> (697)
Mesylate

>  <CAS> (697)
132-17-2

>  <URL> (697)
http://www.selleckchem.com/products/benztropine-mesylate.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/10092410252D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (698)
698

>  <Formula> (698)
C8H14Cl2N2

>  <MolWeight> (698)
209.11616

>  <Cat> (698)
S3176

>  <Name> (698)
Betahistine 2HCl

>  <Synonyms> (698)
N/A 

>  <Target> (698)
Histamine Receptor

>  <Form> (698)
2HCl

>  <CAS> (698)
5579-84-0

>  <URL> (698)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Brinzolamide.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (699)
699

>  <Formula> (699)
C12H21N3O5S3

>  <MolWeight> (699)
383.50724

>  <Cat> (699)
S3178

>  <Name> (699)
Brinzolamide

>  <Synonyms> (699)
Azopt 

>  <Target> (699)
Carbonic Anhydrase

>  <Form> (699)
Free Base

>  <CAS> (699)
138890-62-7

>  <URL> (699)
http://www.selleckchem.com/products/brinzolamide.html

$$$$
Carbenicillin disodium.cdx
csChFnd80/10092410252D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.7413    3.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.3761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2255    4.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    5.3379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    4.2975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6537    3.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9537    2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    1.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3161    1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    6.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060    3.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6336    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483    3.3322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7106    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    7.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4353    7.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4253    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3382    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9759    0.9899    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4312    5.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    3.7576    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1452    3.7576    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  1  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 24  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  6  0  0  0
  5 27  1  1  0  0  0
M  END
>  <Mol_ID> (700)
700

>  <Formula> (700)
C17H16N2Na2O6S

>  <MolWeight> (700)
422.36328

>  <Cat> (700)
S3179

>  <Name> (700)
Carbenicillin disodium

>  <Synonyms> (700)
N/A 

>  <Target> (700)
Antifection

>  <Form> (700)
Disodium

>  <CAS> (700)
4800-94-6

>  <URL> (700)
http://www.selleckchem.com/products/carbenicillin-disodium.html

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (701)
701

>  <Formula> (701)
C22H27BrN2O2S

>  <MolWeight> (701)
463.43098

>  <Cat> (701)
S3180

>  <Name> (701)
Eletriptan HBr

>  <Synonyms> (701)
N/A 

>  <Target> (701)
5-HT Receptor

>  <Form> (701)
HBr

>  <CAS> (701)
177834-92-3

>  <URL> (701)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

$$$$
Flumequine.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (702)
702

>  <Formula> (702)
C14H12FNO3

>  <MolWeight> (702)
261.2483832

>  <Cat> (702)
S3181

>  <Name> (702)
Flumequine

>  <Synonyms> (702)
N/A 

>  <Target> (702)
Topoisomerase

>  <Form> (702)
Free Base

>  <CAS> (702)
42835-25-6

>  <URL> (702)
http://www.selleckchem.com/products/flumequine.html

$$$$
Ticarcillin sodium.cdx
csChFnd80/10092410252D

 27 27  0  0  0  0  0  0  0  0999 V2000
   13.8741    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    2.3861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3583    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373    4.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741    3.3075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7865    2.6075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0865    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266    0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328    1.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489    0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9257    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9889    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1388    2.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1288    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7664    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4811    2.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1504    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8434    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9624    4.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248    5.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0771    5.5943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4710    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8233    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7376    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   10.3377    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 17 19  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 23  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (703)
703

>  <Formula> (703)
C15H16N2Na2O6S2

>  <MolWeight> (703)
430.40688

>  <Cat> (703)
S3193

>  <Name> (703)
Ticarcillin sodium

>  <Synonyms> (703)
N/A 

>  <Target> (703)
Others

>  <Form> (703)
Sodium

>  <CAS> (703)
29457-07-6

>  <URL> (703)
http://www.selleckchem.com/products/ticarcillin-sodium.html

$$$$
Azlocillin sodium salt.cdx
csChFnd80/10092410252D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.8899    6.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    4.8789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6562    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    5.4651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    6.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9000    7.9916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2523    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3498    4.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   11.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   11.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   15.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710   16.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   15.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923   14.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   14.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   15.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    8.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 22 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  1  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7 30  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
>  <Mol_ID> (704)
704

>  <Formula> (704)
C20H23N5NaO6S

>  <MolWeight> (704)
484.48129

>  <Cat> (704)
S3195

>  <Name> (704)
Azlocillin sodium salt

>  <Synonyms> (704)
N/A 

>  <Target> (704)
Antifection

>  <Form> (704)
Sodium Salt

>  <CAS> (704)
37091-65-9

>  <URL> (704)
http://www.selleckchem.com/products/azlocillin-sodium-salt.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/10092410252D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (705)
705

>  <Formula> (705)
C21H26Cl2F3N3S

>  <MolWeight> (705)
480.4174496

>  <Cat> (705)
S3201

>  <Name> (705)
Trifluoperazine 2HCl

>  <Synonyms> (705)
 N/A 

>  <Target> (705)
Dopamine Receptor

>  <Form> (705)
Dihydrochlorid

>  <CAS> (705)
440-17-5

>  <URL> (705)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (706)
706

>  <Formula> (706)
C9H12ClNO3

>  <MolWeight> (706)
217.64948

>  <Cat> (706)
S3185

>  <Name> (706)
Adrenalone HCl

>  <Synonyms> (706)
N/A 

>  <Target> (706)
Adrenergic Receptor

>  <Form> (706)
hydrochloride

>  <CAS> (706)
62-13-5

>  <URL> (706)
http://www.selleckchem.com/products/adrenalone-hcl.html

$$$$
Reboxetine mesylate.cdx
csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2040    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    5.7703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0453    7.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.0727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    9.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159    6.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 10  1  0  0  0  0
 10 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (707)
707

>  <Formula> (707)
C20H27NO6S

>  <MolWeight> (707)
409.49648

>  <Cat> (707)
S3199

>  <Name> (707)
Reboxetine mesylate

>  <Synonyms> (707)
N/A 

>  <Target> (707)
Others

>  <Form> (707)
Mesylate

>  <CAS> (707)
98769-84-7

>  <URL> (707)
http://www.selleckchem.com/products/reboxetine-mesylate.html

$$$$
Triflusal.cdx
csChFnd80/10092410252D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (708)
708

>  <Formula> (708)
C10H7F3O4

>  <MolWeight> (708)
248.1553896

>  <Cat> (708)
S3200

>  <Name> (708)
Triflusal

>  <Synonyms> (708)
N/A 

>  <Target> (708)
COX

>  <Form> (708)
Free Base

>  <CAS> (708)
322-79-2

>  <URL> (708)
http://www.selleckchem.com/products/triflusal.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/10092410252D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4446    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    8.6737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    5.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2901    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2901    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    0.2858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4983    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7066    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0611    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1305    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    7.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    8.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    7.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    6.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 12  2  0  0  0  0
 30 32  1  6  0  0  0
M  END
>  <Mol_ID> (709)
709

>  <Formula> (709)
C22H19ClN6O2S

>  <MolWeight> (709)
466.94326

>  <Cat> (709)
S2755

>  <Name> (709)
Varlitinib

>  <Synonyms> (709)
ARRY334543

>  <Target> (709)
EGFR

>  <Form> (709)
Free Base

>  <CAS> (709)
845272-21-1

>  <URL> (709)
http://www.selleckchem.com/products/arry334543.html

$$$$
Xylazine HCl.cdx
csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
>  <Mol_ID> (710)
710

>  <Formula> (710)
C12H17ClN2S

>  <MolWeight> (710)
256.79478

>  <Cat> (710)
S2516

>  <Name> (710)
Xylazine HCl

>  <Synonyms> (710)
N/A 

>  <Target> (710)
Adrenergic Receptor

>  <Form> (710)
Hydrochloride

>  <CAS> (710)
23076-35-9

>  <URL> (710)
http://www.selleckchem.com/products/Xylazine(Rompun).html

$$$$
Catharanthine.cdx
csChFnd80/10092410252D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    4.3917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8990    5.4460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4161    7.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4303    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039    2.7963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7251    3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2726    5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    7.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865    6.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396    7.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549    1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    1.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  6  0  0  0
 16 19  1  6  0  0  0
 11 21  1  1  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 10 20  1  1  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (711)
711

>  <Formula> (711)
C21H24N2O2

>  <MolWeight> (711)
336.42746

>  <Cat> (711)
S3202

>  <Name> (711)
Catharanthine

>  <Synonyms> (711)
N/A 

>  <Target> (711)
AChR

>  <Form> (711)
Free Base

>  <CAS> (711)
2468-21-5

>  <URL> (711)
http://www.selleckchem.com/products/catharanthine.html

$$$$
Fexofenadine HCl.cdx
csChFnd80/10092410252D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   14.5198    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20  9  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (712)
712

>  <Formula> (712)
C32H40ClNO4

>  <MolWeight> (712)
538.1173

>  <Cat> (712)
S3208

>  <Name> (712)
Fexofenadine HCl

>  <Synonyms> (712)
N/A 

>  <Target> (712)
Histamine Receptor

>  <Form> (712)
hydrochloride

>  <CAS> (712)
153439-40-8

>  <URL> (712)
http://www.selleckchem.com/products/fexofenadine-hcl.html

$$$$
Moclobemide.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 11 14  1  0  0  0  0
  9 10  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (713)
713

>  <Formula> (713)
C13H17ClN2O2

>  <MolWeight> (713)
268.73928

>  <Cat> (713)
S3212

>  <Name> (713)
Moclobemide (Ro 111163)

>  <Synonyms> (713)
N/A 

>  <Target> (713)
MAO

>  <Form> (713)
Free Base

>  <CAS> (713)
71320-77-9

>  <URL> (713)
http://www.selleckchem.com/products/moclobemide.html

$$$$
Tideglusib.cdx
csChFnd80/10092410252D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.0229    0.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  2  0  0  0  0
 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (714)
714

>  <Formula> (714)
C19H14N2O2S

>  <MolWeight> (714)
334.39166

>  <Cat> (714)
S2823

>  <Name> (714)
Tideglusib

>  <Synonyms> (714)
N/A 

>  <Target> (714)
GSK-3

>  <Form> (714)
Free Base

>  <CAS> (714)
865854-05-3 

>  <URL> (714)
http://www.selleckchem.com/products/tideglusib.html

$$$$
Ascorbic acid.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (715)
715

>  <Formula> (715)
C6H8O6

>  <MolWeight> (715)
176.12412

>  <Cat> (715)
S3114

>  <Name> (715)
Vitamin C (Ascorbic acid)

>  <Synonyms> (715)
N/A 

>  <Target> (715)
Vitamin

>  <Form> (715)
Free Base

>  <CAS> (715)
50-81-7

>  <URL> (715)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
Sulfathiazole.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.6048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4904    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (716)
716

>  <Formula> (716)
C9H9N3O2S2

>  <MolWeight> (716)
255.31666

>  <Cat> (716)
S3116

>  <Name> (716)
Sulfathiazole

>  <Synonyms> (716)
N/A 

>  <Target> (716)
Antifection

>  <Form> (716)
Free Base

>  <CAS> (716)
72-14-0

>  <URL> (716)
http://www.selleckchem.com/products/sulfathiazole.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (717)
717

>  <Formula> (717)
C40H57N5O7

>  <MolWeight> (717)
719.90988

>  <Cat> (717)
S2853

>  <Name> (717)
Carfilzomib (PR-171)

>  <Synonyms> (717)
N/A 

>  <Target> (717)
Proteasome

>  <Form> (717)
Free Base

>  <CAS> (717)
868540-17-4

>  <URL> (717)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (718)
718

>  <Formula> (718)
C17H14O4S

>  <MolWeight> (718)
314.35566

>  <Cat> (718)
S3043

>  <Name> (718)
Rofecoxib (Vioxx)

>  <Synonyms> (718)
N/A 

>  <Target> (718)
COX

>  <Form> (718)
Free Base

>  <CAS> (718)
N/A 

>  <URL> (718)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Azilsartan.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (719)
719

>  <Formula> (719)
C25H20N4O5

>  <MolWeight> (719)
456.4501

>  <Cat> (719)
S3046

>  <Name> (719)
Azilsartan (TAK-536)

>  <Synonyms> (719)
N/A 

>  <Target> (719)
RAAS

>  <Form> (719)
Free Base

>  <CAS> (719)
147403-03-0

>  <URL> (719)
http://www.selleckchem.com/products/azilsartan-tak-536.html

$$$$
Cinepazide maleate.cdx
csChFnd80/10092410252D

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   14.3401    3.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    5.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    7.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6406    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    5.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1022    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    2.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1022    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
  4  7  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 24 26  1  0  0  0  0
 23 24  1  0  0  0  0
  1 23  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (720)
720

>  <Formula> (720)
C26H35N3O9

>  <MolWeight> (720)
533.5708

>  <Cat> (720)
S3045

>  <Name> (720)
Cinepazide maleate

>  <Synonyms> (720)
N/A 

>  <Target> (720)
Calcium Channel

>  <Form> (720)
Maleate

>  <CAS> (720)
26328-04-1

>  <URL> (720)
http://www.selleckchem.com/products/cinepazide-maleate.html

$$$$
Equol.cdx
csChFnd80/10092410252D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (721)
721

>  <Formula> (721)
C15H14O3

>  <MolWeight> (721)
242.26986

>  <Cat> (721)
S2450

>  <Name> (721)
Equol

>  <Synonyms> (721)
N/A 

>  <Target> (721)
Estrogen/progestogen Receptor

>  <Form> (721)
Free Base

>  <CAS> (721)
531-95-3

>  <URL> (721)
http://www.selleckchem.com/products/equol.html

$$$$
Otilonium Bromide.cdx
csChFnd80/10092410252D

 36 36  0  0  0  0  0  0  0  0999 V2000
   20.6114    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3990    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4715    0.8501    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  5 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 23  1  0  0  0  0
 16 22  1  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  4  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3 31  1  0  0  0  0
 32 33  1  0  0  0  0
  3 32  1  0  0  0  0
 34 35  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
>  <Mol_ID> (722)
722

>  <Formula> (722)
C29H43BrN2O4

>  <MolWeight> (722)
563.56672

>  <Cat> (722)
S3047

>  <Name> (722)
Otilonium Bromide

>  <Synonyms> (722)
N/A

>  <Target> (722)
AChR

>  <Form> (722)
quaternary-N bromide salt

>  <CAS> (722)
26095-59-0

>  <URL> (722)
http://www.selleckchem.com/products/otilonium-bromide.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743    2.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8571    2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.8415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7202    1.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    6.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    0.7856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  7  2  1  1  0  0  0
  8  9  1  1  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
>  <Mol_ID> (723)
723

>  <Formula> (723)
C9H12ClN3O4

>  <MolWeight> (723)
261.66228

>  <Cat> (723)
S1973

>  <Name> (723)
Cyclocytidine HCl

>  <Synonyms> (723)
N/A 

>  <Target> (723)
DNA/RNA Synthesis

>  <Form> (723)
Hydrochloride

>  <CAS> (723)
10212-25-6

>  <URL> (723)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
Bosentan hydrate.cdx
csChFnd80/10092410252D

 40 42  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 11 17  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 25 30  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 15 32  1  0  0  0  0
 10 13  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
  4 36  1  0  0  0  0
M  END
>  <Mol_ID> (724)
724

>  <Formula> (724)
C27H31N5O7S

>  <MolWeight> (724)
569.62934

>  <Cat> (724)
S3051

>  <Name> (724)
Bosentan Hydrate

>  <Synonyms> (724)
N/A

>  <Target> (724)
ETA Receptor

>  <Form> (724)
Hydrate

>  <CAS> (724)
157212-55-0

>  <URL> (724)
http://www.selleckchem.com/products/bosentan-hydrate.html

$$$$
Alverine citrate.cdx
csChFnd80/10092410252D

 34 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 10 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 28  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <Mol_ID> (725)
725

>  <Formula> (725)
C26H35NO7

>  <MolWeight> (725)
473.5586

>  <Cat> (725)
S3054

>  <Name> (725)
Alverine Citrate

>  <Synonyms> (725)
N/A

>  <Target> (725)
OX Receptor

>  <Form> (725)
Citrate

>  <CAS> (725)
5560-59-8

>  <URL> (725)
http://www.selleckchem.com/products/alverine-citrate.html

$$$$
Azelnidipine.cdx
csChFnd80/10092410252D

 43 47  0  0  0  0  0  0  0  0999 V2000
   10.2017    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9893    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8390    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  2  0  0  0  0
 31 32  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 43  2  0  0  0  0
 31 38  1  0  0  0  0
 27 31  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (726)
726

>  <Formula> (726)
C33H34N4O6

>  <MolWeight> (726)
582.64626

>  <Cat> (726)
S3053

>  <Name> (726)
Azelnidipine

>  <Synonyms> (726)
N/A

>  <Target> (726)
Calcium Channel

>  <Form> (726)
Free Base

>  <CAS> (726)
123524-52-7

>  <URL> (726)
http://www.selleckchem.com/products/azelnidipine.html

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/10092410252D

 36 35  0  0  0  0  0  0  0  0999 V2000
   15.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5097    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9345    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1470    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5718    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9967    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2972    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0848    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8723    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2350    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  2  0  0  0  0
  3 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 18 21  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <Mol_ID> (727)
727

>  <Formula> (727)
C22H32Cl4N10

>  <MolWeight> (727)
578.36848

>  <Cat> (727)
S3067

>  <Name> (727)
Chlorhexidine HCl

>  <Synonyms> (727)
N/A

>  <Target> (727)
Antifection

>  <Form> (727)
Dihydrochlorid

>  <CAS> (727)
3697-42-5

>  <URL> (727)
http://www.selleckchem.com/products/chlorhexidine-hcl.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (728)
728

>  <Formula> (728)
C18H22Cl2N2O2

>  <MolWeight> (728)
369.28548

>  <Cat> (728)
S3063

>  <Name> (728)
Diclofenac Diethylamine

>  <Synonyms> (728)
N/A

>  <Target> (728)
COX

>  <Form> (728)
Diethylamine

>  <CAS> (728)
78213-16-8

>  <URL> (728)
http://www.selleckchem.com/products/diclofenac-diethylamine.html

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2166    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.0785    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (729)
729

>  <Formula> (729)
C14H10Cl2KNO2

>  <MolWeight> (729)
334.239

>  <Cat> (729)
S3062

>  <Name> (729)
Diclofenac Potassium

>  <Synonyms> (729)
N/A

>  <Target> (729)
Immunology & Inflammation related

>  <Form> (729)
Potassium

>  <CAS> (729)
15307-81-0

>  <URL> (729)
http://www.selleckchem.com/products/diclofenac-potassium.html

$$$$
Epinephrine HCl.cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (730)
730

>  <Formula> (730)
C9H14ClNO3

>  <MolWeight> (730)
219.66536

>  <Cat> (730)
S3061

>  <Name> (730)
Epinephrine HCl (Adrenaline)

>  <Synonyms> (730)
N/A

>  <Target> (730)
Adrenergic Receptor

>  <Form> (730)
HCl 

>  <CAS> (730)
55-31-2

>  <URL> (730)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

$$$$
Inosine.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8822    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    6.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    6.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  5 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (731)
731

>  <Formula> (731)
C10H12N4O5

>  <MolWeight> (731)
268.22608

>  <Cat> (731)
S2442

>  <Name> (731)
Inosine

>  <Synonyms> (731)
N/A

>  <Target> (731)
Others

>  <Form> (731)
Free Base

>  <CAS> (731)
58-63-9

>  <URL> (731)
http://www.selleckchem.com/products/inosine.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/10092410252D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    7.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    9.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    7.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (732)
732

>  <Formula> (732)
C28H37ClO7

>  <MolWeight> (732)
521.04218

>  <Cat> (732)
S3078

>  <Name> (732)
Beclomethasone dipropionate 

>  <Synonyms> (732)
Beclometasone dipropionate

>  <Target> (732)
Glucocorticoid Receptor

>  <Form> (732)
Free Base

>  <CAS> (732)
1327543

>  <URL> (732)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Naloxone HCL.cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    5.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    6.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    5.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    7.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  1  0  0  0
  2 19  1  1  0  0  0
  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
>  <Mol_ID> (733)
733

>  <Formula> (733)
C19H22ClNO4

>  <MolWeight> (733)
363.83528

>  <Cat> (733)
S3066

>  <Name> (733)
Naloxone HCl

>  <Synonyms> (733)
N/A

>  <Target> (733)
Opioid Receptor

>  <Form> (733)
HCl

>  <CAS> (733)
357-08-4

>  <URL> (733)
http://www.selleckchem.com/products/naloxone-hcl.html

$$$$
Pircetam.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (734)
734

>  <Formula> (734)
C6H10N2O2

>  <MolWeight> (734)
142.1558

>  <Cat> (734)
S3070

>  <Name> (734)
Piracetam

>  <Synonyms> (734)
N/A

>  <Target> (734)
GluR

>  <Form> (734)
Free Base

>  <CAS> (734)
7491-74-9

>  <URL> (734)
http://www.selleckchem.com/products/piracetam.html

$$$$
Vanillin.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (735)
735

>  <Formula> (735)
C8H8O3

>  <MolWeight> (735)
152.14732

>  <Cat> (735)
S3071

>  <Name> (735)
Vanillin 

>  <Synonyms> (735)
N/A

>  <Target> (735)
Others

>  <Form> (735)
Free Base

>  <CAS> (735)
121-33-5

>  <URL> (735)
http://www.selleckchem.com/products/vanillin.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/10092410252D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (736)
736

>  <Formula> (736)
CNa3O5P

>  <MolWeight> (736)
191.950771

>  <Cat> (736)
S3076

>  <Name> (736)
Foscarnet Sodium

>  <Synonyms> (736)
N/A

>  <Target> (736)
Reverse Transcriptase

>  <Form> (736)
Sodium

>  <CAS> (736)
63585-09-1
63585-09-1

>  <URL> (736)
http://www.selleckchem.com/products/foscarnet-sodium.html

$$$$
Acesulfame potassium.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (737)
737

>  <Formula> (737)
C4H5KNO4S

>  <MolWeight> (737)
202.2501

>  <Cat> (737)
S2884

>  <Name> (737)
Acesulfame Potassium 

>  <Synonyms> (737)
N/A

>  <Target> (737)
Others

>  <Form> (737)
Potassium Salt

>  <CAS> (737)
55589-62-3

>  <URL> (737)
http://www.selleckchem.com/products/acesulfame-potassium.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    5.6165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2179    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    6.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.4218    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  1  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (738)
738

>  <Formula> (738)
C22H19ClO3

>  <MolWeight> (738)
366.83746

>  <Cat> (738)
S3079

>  <Name> (738)
Atovaquone (Atavaquone)

>  <Synonyms> (738)
N/A

>  <Target> (738)
Antifection

>  <Form> (738)
Free Base

>  <CAS> (738)
95233-18-4

>  <URL> (738)
http://www.selleckchem.com/products/atovaquone-atavaquone.html

$$$$
Camostat mesilate.cdx
csChFnd80/10092410252D

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (739)
739

>  <Formula> (739)
C21H26N4O8S

>  <MolWeight> (739)
494.51814

>  <Cat> (739)
S2874

>  <Name> (739)
Camostat Mesilate (FOY-305)

>  <Synonyms> (739)
N/A

>  <Target> (739)
HCV Protease

>  <Form> (739)
Mesilate

>  <CAS> (739)
59721-29-8

>  <URL> (739)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/10092410252D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4780    9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639   10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    9.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4101    8.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978    7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    7.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2054    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132    5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    5.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    7.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    5.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    6.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725    7.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7803    4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    5.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8295    5.2586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.4100    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    2.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1147    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    2.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 22 24  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 14 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (740)
740

>  <Formula> (740)
C30H30ClN3O4

>  <MolWeight> (740)
532.0299

>  <Cat> (740)
S3052

>  <Name> (740)
Rupatadine Fumarate

>  <Synonyms> (740)
N/A

>  <Target> (740)
Histamine Receptor

>  <Form> (740)
Fumarate

>  <CAS> (740)
182349-12-8

>  <URL> (740)
http://www.selleckchem.com/products/rupatadine-fumarate.html

$$$$
Guanosine.cdx
csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6199    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    2.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3397    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692    2.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    6.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    3.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0358    6.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6308    2.4419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0761    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2954    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (741)
741

>  <Formula> (741)
C10H13N5O5

>  <MolWeight> (741)
283.24072

>  <Cat> (741)
S2439

>  <Name> (741)
Guanosine

>  <Synonyms> (741)
N/A

>  <Target> (741)
Others

>  <Form> (741)
Free base

>  <CAS> (741)
118-00-3

>  <URL> (741)
http://www.selleckchem.com/products/guanosine.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/10092410252D

 37 39  0  0  0  0  0  0  0  0999 V2000
   12.4779    6.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    7.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    6.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    8.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9028    5.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    2.3090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8406    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    2.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5371    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5329    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
  6 13  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (742)
742

>  <Formula> (742)
C28H32N2O7

>  <MolWeight> (742)
508.56288

>  <Cat> (742)
S3083

>  <Name> (742)
Indacaterol Maleate

>  <Synonyms> (742)
N/A

>  <Target> (742)
Adrenergic Receptor

>  <Form> (742)
Maleate

>  <CAS> (742)
753498-25-8

>  <URL> (742)
http://www.selleckchem.com/products/indacaterol-maleate.html

$$$$
Triptolide.cdx
csChFnd80/10092410252D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
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 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (743)
743

>  <Formula> (743)
C20H24O6

>  <MolWeight> (743)
360.40096

>  <Cat> (743)
S3604

>  <Name> (743)
Triptolide

>  <Synonyms> (743)
N/A

>  <Target> (743)
NF-¦ÊB

>  <Form> (743)
Free Base

>  <CAS> (743)
38748-32-2

>  <URL> (743)
http://www.selleckchem.com/products/triptolide.html

$$$$
Pirfenidone.cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1980    2.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (744)
744

>  <Formula> (744)
C12H11NO

>  <MolWeight> (744)
185.22184

>  <Cat> (744)
S2907

>  <Name> (744)
Pirfenidone

>  <Synonyms> (744)
N/A

>  <Target> (744)
TGF-beta/Smad

>  <Form> (744)
Free Base

>  <CAS> (744)
53179-13-8

>  <URL> (744)
http://www.selleckchem.com/products/pirfenidone.html

$$$$
Lumiracoxib.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    6.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (745)
745

>  <Formula> (745)
C15H13ClFNO2

>  <MolWeight> (745)
293.7206232

>  <Cat> (745)
S2903

>  <Name> (745)
Lumiracoxib (COX-189)

>  <Synonyms> (745)
N/A

>  <Target> (745)
COX

>  <Form> (745)
Free Base

>  <CAS> (745)
220991-20-8

>  <URL> (745)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

$$$$
4-AMINOHIPPURIC ACID.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (746)
746

>  <Formula> (746)
C9H10N2O3

>  <MolWeight> (746)
194.1873

>  <Cat> (746)
S2883

>  <Name> (746)
4-Aminohippuric Acid

>  <Synonyms> (746)
N/A

>  <Target> (746)
Others

>  <Form> (746)
Free Base

>  <CAS> (746)
61-78-9

>  <URL> (746)
http://www.selleckchem.com/products/4-aminohippuric-acid.html

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (747)
747

>  <Formula> (747)
C23H27Cl2N3O2

>  <MolWeight> (747)
448.38538

>  <Cat> (747)
S1975

>  <Name> (747)
Aripiprazole (Abilify)

>  <Synonyms> (747)
N/A

>  <Target> (747)
5-HT Receptor

>  <Form> (747)
Free Base

>  <CAS> (747)
129722-12-9

>  <URL> (747)
http://www.selleckchem.com/products/aripiprazole-abilify.html

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654    1.7378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (748)
748

>  <Formula> (748)
C18H20ClNOS

>  <MolWeight> (748)
333.8755

>  <Cat> (748)
S2084

>  <Name> (748)
Duloxetine HCl (Cymbalta)

>  <Synonyms> (748)
N/A

>  <Target> (748)
5-HT Receptor

>  <Form> (748)
HCl

>  <CAS> (748)
136434-34-9

>  <URL> (748)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

$$$$
Almotriptan malate.cdx
csChFnd80/10092410252D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.5014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    2.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0279    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261    5.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (749)
749

>  <Formula> (749)
C21H31N3O7S

>  <MolWeight> (749)
469.55174

>  <Cat> (749)
S2096

>  <Name> (749)
Almotriptan malate (Axert)

>  <Synonyms> (749)
N/A

>  <Target> (749)
5-HT Receptor

>  <Form> (749)
Malate

>  <CAS> (749)
181183-52-8

>  <URL> (749)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (750)
750

>  <Formula> (750)
C19H21ClFNO3

>  <MolWeight> (750)
365.8263432

>  <Cat> (750)
S3005

>  <Name> (750)
Paroxetine HCl

>  <Synonyms> (750)
N/A

>  <Target> (750)
5-HT Receptor

>  <Form> (750)
Hydrochloride

>  <CAS> (750)
78246-49-8

>  <URL> (750)
http://www.selleckchem.com/products/paroxetine-hcl.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/10092410252D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (751)
751

>  <Formula> (751)
C19H30ClN5O6

>  <MolWeight> (751)
459.9244

>  <Cat> (751)
S2059

>  <Name> (751)
Terazosin HCl Dihydrate

>  <Synonyms> (751)
N/A

>  <Target> (751)
Adrenergic Receptor

>  <Form> (751)
HCl & Dihydrate

>  <CAS> (751)
70024-40-7

>  <URL> (751)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   11.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    9.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    6.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    5.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   10.8850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (752)
752

>  <Formula> (752)
C27H37ClN2O5

>  <MolWeight> (752)
505.04608

>  <Cat> (752)
S2086

>  <Name> (752)
Ivabradine HCl (Procoralan)

>  <Synonyms> (752)
N/A

>  <Target> (752)
Adrenergic Receptor

>  <Form> (752)
HCl

>  <CAS> (752)
148849-67-6

>  <URL> (752)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Betaxolol.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (753)
753

>  <Formula> (753)
C18H29NO3

>  <MolWeight> (753)
307.42776

>  <Cat> (753)
S2091

>  <Name> (753)
Betaxolol (Betoptic)

>  <Synonyms> (753)
N/A

>  <Target> (753)
Adrenergic Receptor

>  <Form> (753)
Free Base

>  <CAS> (753)
659-18-7

>  <URL> (753)
http://www.selleckchem.com/products/betaxolol-betoptic.html

$$$$
Detomidine hydrochloride.cdx
csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    1.7792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
>  <Mol_ID> (754)
754

>  <Formula> (754)
C12H15ClN2

>  <MolWeight> (754)
222.7139

>  <Cat> (754)
S2092

>  <Name> (754)
Detomidine HCl

>  <Synonyms> (754)
N/A

>  <Target> (754)
Adrenergic Receptor

>  <Form> (754)
HCl

>  <CAS> (754)
90038-01-0

>  <URL> (754)
http://www.selleckchem.com/products/detomidine-hcl.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/10092410252D

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   14.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    8.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8096   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8096   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5971    9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3847   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9598   10.6896    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
   22.9598   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3847    6.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9187    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3165    5.5951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.7116    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9214    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3749    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3749    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7998    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5873    2.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 84 86  2  0  0  0  0
 84 87  2  0  0  0  0
M  END
>  <Mol_ID> (755)
755

>  <Formula> (755)
C65H82N2O18S2

>  <MolWeight> (755)
1243.47918

>  <Cat> (755)
S2113

>  <Name> (755)
Cisatracurium besylate (Nimbex)

>  <Synonyms> (755)
N/A

>  <Target> (755)
Adrenergic Receptor

>  <Form> (755)
Besylate

>  <CAS> (755)
96946-42-8

>  <URL> (755)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Levosulpiride.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.1827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 13  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (756)
756

>  <Formula> (756)
C15H23N3O4S

>  <MolWeight> (756)
341.42582

>  <Cat> (756)
S2104

>  <Name> (756)
Levosulpiride (Levogastrol)

>  <Synonyms> (756)
N/A

>  <Target> (756)
Dopamine Receptor   

>  <Form> (756)
Free Base

>  <CAS> (756)
23672-07-3

>  <URL> (756)
http://www.selleckchem.com/products/levosulpiride-levogastrol.html

$$$$
Trimebutine.cdx
csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    1.2082    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1678    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726    1.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5629    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 18  1  0  0  0  0
M  END
>  <Mol_ID> (757)
757

>  <Formula> (757)
C22H29NO5

>  <MolWeight> (757)
387.46936

>  <Cat> (757)
S2085

>  <Name> (757)
Trimebutine

>  <Synonyms> (757)
N/A

>  <Target> (757)
Opioid Receptor

>  <Form> (757)
Free Base

>  <CAS> (757)
39133-31-8

>  <URL> (757)
http://www.selleckchem.com/products/trimebutine.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/10092410252D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    6.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    5.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    5.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    6.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5271    6.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271    7.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015    2.7269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 11 15  1  6  0  0  0
  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
  8 18  1  1  0  0  0
  9 19  1  1  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (758)
758

>  <Formula> (758)
C20H24ClNO4

>  <MolWeight> (758)
377.86186

>  <Cat> (758)
S2103

>  <Name> (758)
Naltrexone HCl

>  <Synonyms> (758)
N/A

>  <Target> (758)
Opioid Receptor

>  <Form> (758)
HCl

>  <CAS> (758)
16676-29-2

>  <URL> (758)
http://www.selleckchem.com/products/naltrexone-hcl.html

$$$$
icotinib.cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.6503    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0752    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0752    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    5.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545    7.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    9.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    6.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   10.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   10.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    6.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    6.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  3  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 22  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
>  <Mol_ID> (759)
759

>  <Formula> (759)
C22H21N3O4

>  <MolWeight> (759)
391.41984

>  <Cat> (759)
S2922

>  <Name> (759)
Icotinib

>  <Synonyms> (759)
BPI-2009H 

>  <Target> (759)
EGFR

>  <Form> (759)
Free Base

>  <CAS> (759)
610798-31-7

>  <URL> (759)
http://www.selleckchem.com/products/icotinib.html

$$$$
Melatonin.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    4.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2894    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795    3.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (760)
760

>  <Formula> (760)
C13H16N2O2

>  <MolWeight> (760)
232.27834

>  <Cat> (760)
S1204

>  <Name> (760)
Melatonin

>  <Synonyms> (760)
Melatonex

>  <Target> (760)
MT Receptor

>  <Form> (760)
Free Base

>  <CAS> (760)
73-31-4

>  <URL> (760)
http://www.selleckchem.com/products/Melatonin.html

$$$$
Felbamate.cdx
csChFnd80/10092410252D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (761)
761

>  <Formula> (761)
C11H14N2O4

>  <MolWeight> (761)
238.23986

>  <Cat> (761)
S1330

>  <Name> (761)
Felbamate

>  <Synonyms> (761)
Felbatol

>  <Target> (761)
NMDAR

>  <Form> (761)
Free Base

>  <CAS> (761)
25451-15-4

>  <URL> (761)
http://www.selleckchem.com/products/Felbamate.html

$$$$
Fluvoxamine maleate.cdx
csChFnd80/10092410252D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    4.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    3.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6612    5.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135    5.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    6.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    7.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    7.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888    8.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    7.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558    6.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3457    7.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    6.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0846    4.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0804    3.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (762)
762

>  <Formula> (762)
C19H25F3N2O6

>  <MolWeight> (762)
434.4068096

>  <Cat> (762)
S1336

>  <Name> (762)
Fluvoxamine maleate

>  <Synonyms> (762)
Luvox

>  <Target> (762)
5-HT Receptor

>  <Form> (762)
Maleate

>  <CAS> (762)
61718-82-9

>  <URL> (762)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    5.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (763)
763

>  <Formula> (763)
C15H12N2O2

>  <MolWeight> (763)
252.26798

>  <Cat> (763)
S1391

>  <Name> (763)
Oxcarbazepine

>  <Synonyms> (763)
Trileptal

>  <Target> (763)
Sodium Channel

>  <Form> (763)
Free Base

>  <CAS> (763)
28721-07-5

>  <URL> (763)
http://www.selleckchem.com/products/Oxcarbazepine.html

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5914    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    3.4976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2287    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (764)
764

>  <Formula> (764)
C8H8Cl3N3O4S2

>  <MolWeight> (764)
380.65582

>  <Cat> (764)
S1667

>  <Name> (764)
Trichlormethiazide (Achletin)

>  <Synonyms> (764)
Achletin, Diu-Hydrin, Triflumen

>  <Target> (764)
Others

>  <Form> (764)
Free Base

>  <CAS> (764)
133-67-5

>  <URL> (764)
http://www.selleckchem.com/products/Trichlormethiazide(Achletin).html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4735    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.0621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
M  END
>  <Mol_ID> (765)
765

>  <Formula> (765)
C14H12O3S

>  <MolWeight> (765)
260.30828

>  <Cat> (765)
S1761

>  <Name> (765)
Suprofen (Profenal)

>  <Synonyms> (765)
Profenal, Topalgic, Suprol

>  <Target> (765)
COX

>  <Form> (765)
Free Base

>  <CAS> (765)
40828-46-4

>  <URL> (765)
http://www.selleckchem.com/products/Suprofen(Profenal).html

$$$$
Pranlukast.cdx
csChFnd80/10092410252D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.8488    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6902    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9479    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1562    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3644    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9975    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9975    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5726    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  7 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 19  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (766)
766

>  <Formula> (766)
C27H23N5O4

>  <MolWeight> (766)
481.50262

>  <Cat> (766)
S1829

>  <Name> (766)
Pranlukast

>  <Synonyms> (766)
N/A

>  <Target> (766)
Others

>  <Form> (766)
Free Base

>  <CAS> (766)
103177-37-3

>  <URL> (766)
http://www.selleckchem.com/products/pranlukast.html

$$$$
Oxfendazole.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5175    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
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M  END
>  <Mol_ID> (767)
767

>  <Formula> (767)
C15H13N3O3S

>  <MolWeight> (767)
315.34702

>  <Cat> (767)
S1830

>  <Name> (767)
Oxfendazole

>  <Synonyms> (767)
N/A

>  <Target> (767)
Antifection

>  <Form> (767)
Free Base

>  <CAS> (767)
53716-50-0

>  <URL> (767)
http://www.selleckchem.com/products/oxfendazole.html

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    4.6342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (768)
768

>  <Formula> (768)
C9H9Cl2N5S

>  <MolWeight> (768)
290.17226

>  <Cat> (768)
S1437

>  <Name> (768)
Tizanidine HCl

>  <Synonyms> (768)
Zanaflex, Sirdalud

>  <Target> (768)
Adrenergic Receptor

>  <Form> (768)
Hydrochloride

>  <CAS> (768)
64461-82-1

>  <URL> (768)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/10092410252D

 60 62  0  0  0  0  0  0  0  0999 V2000
    3.6459   10.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   11.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   11.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    8.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7121   11.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121   12.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   13.3195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2831   12.6195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7121    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9288    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4291    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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 17  2  1  0  0  0  0
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  5 19  1  6  0  0  0
  7 20  1  6  0  0  0
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 11 22  1  6  0  0  0
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 34 29  1  0  0  0  0
 29 21  1  6  0  0  0
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M  END
>  <Mol_ID> (769)
769

>  <Formula> (769)
C43H75NO16

>  <MolWeight> (769)
862.0527

>  <Cat> (769)
S4060

>  <Name> (769)
Erythromycin Ethylsuccinate

>  <Synonyms> (769)
N/A

>  <Target> (769)
Antifection

>  <Form> (769)
Free Base

>  <CAS> (769)
1264-62-6

>  <URL> (769)
http://www.selleckchem.com/products/erythromycin-ethylsuccinate.html

$$$$
Linezolid.cdx
csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (770)
770

>  <Formula> (770)
C23H23N7O5

>  <MolWeight> (770)
477.47262

>  <Cat> (770)
S1497

>  <Name> (770)
Pralatrexate(Folotyn)

>  <Synonyms> (770)
Folotyn

>  <Target> (770)
DHFR

>  <Form> (770)
Free Base

>  <CAS> (770)
146464-95-1

>  <URL> (770)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/10092410252D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6414    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 19 22  2  0  0  0  0
  1  6  1  6  0  0  0
 21 23  1  6  0  0  0
  7 24  1  6  0  0  0
 18 25  2  0  0  0  0
  2  3  1  1  0  0  0
M  END
>  <Mol_ID> (771)
771

>  <Formula> (771)
C20H34O5

>  <MolWeight> (771)
354.48096

>  <Cat> (771)
S1508

>  <Name> (771)
Alprostadil(Caverject)

>  <Synonyms> (771)
Prostaglandin E1, Edex, Muse, Liprostin

>  <Target> (771)
Immunology & Inflammation related

>  <Form> (771)
Free Base

>  <CAS> (771)
745-65-3

>  <URL> (771)
http://www.selleckchem.com/products/Alprostadil(Caverject).html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/10092410252D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7742    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13  3  1  0  0  0  0
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 14 15  1  0  0  0  0
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 22 24  2  0  0  0  0
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M  END
>  <Mol_ID> (772)
772

>  <Formula> (772)
C19H29ClN2O4

>  <MolWeight> (772)
384.89756

>  <Cat> (772)
S1880

>  <Name> (772)
Roxatidine acetate HCl

>  <Synonyms> (772)
N/A

>  <Target> (772)
Histamine Receptor

>  <Form> (772)
Hydrochloride

>  <CAS> (772)
93793-83-0

>  <URL> (772)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
Protionamide.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (773)
773

>  <Formula> (773)
C9H12N2S

>  <MolWeight> (773)
180.26998

>  <Cat> (773)
S1881

>  <Name> (773)
Protionamide (Prothionamide)

>  <Synonyms> (773)
N/A

>  <Target> (773)
Antifection

>  <Form> (773)
Free Base

>  <CAS> (773)
14222-60-7

>  <URL> (773)
http://www.selleckchem.com/products/protionamide-prothionamide.html

$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    2.2257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (774)
774

>  <Formula> (774)
C9H10N4O2S2

>  <MolWeight> (774)
270.3313

>  <Cat> (774)
S1957

>  <Name> (774)
Sulfamethizole (Proklar)

>  <Synonyms> (774)
Proklar

>  <Target> (774)
Antifection

>  <Form> (774)
Free Base

>  <CAS> (774)
144-82-1

>  <URL> (774)
http://www.selleckchem.com/products/Sulfamethizole(Proklar).html

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (775)
775

>  <Formula> (775)
C17H20N2O2

>  <MolWeight> (775)
284.3529

>  <Cat> (775)
S1913

>  <Name> (775)
Tropicamide

>  <Synonyms> (775)
N/A

>  <Target> (775)
AChR

>  <Form> (775)
Free Base

>  <CAS> (775)
1508-75-4

>  <URL> (775)
http://www.selleckchem.com/products/tropicamide.html

$$$$
Sulbactam.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3865    3.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0180    4.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    5.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (776)
776

>  <Formula> (776)
C8H11NO5S

>  <MolWeight> (776)
233.24164

>  <Cat> (776)
S1958

>  <Name> (776)
Sulbactam

>  <Synonyms> (776)
N/A

>  <Target> (776)
Antifection

>  <Form> (776)
Free Base

>  <CAS> (776)
68373-14-8

>  <URL> (776)
http://www.selleckchem.com/products/sulbactam.html

$$$$
Pranoprofen.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (777)
777

>  <Formula> (777)
C15H13NO3

>  <MolWeight> (777)
255.26862

>  <Cat> (777)
S1960

>  <Name> (777)
Pranoprofen

>  <Synonyms> (777)
N/A

>  <Target> (777)
COX

>  <Form> (777)
Free Base

>  <CAS> (777)
52549-17-4

>  <URL> (777)
http://www.selleckchem.com/products/pranoprofen.html

$$$$
Rimantadine.cdx
csChFnd80/10092410252D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.9751    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    4.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3957    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (778)
778

>  <Formula> (778)
C12H21N

>  <MolWeight> (778)
179.30184

>  <Cat> (778)
S1964

>  <Name> (778)
Rimantadine (Flumadine)

>  <Synonyms> (778)
N/A

>  <Target> (778)
Antifection

>  <Form> (778)
Free Base

>  <CAS> (778)
13392-28-4

>  <URL> (778)
http://www.selleckchem.com/products/rimantadine-flumadine.html

$$$$
Meglumine.cdx
csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  6  0  0  0
  6 11  1  6  0  0  0
  5 12  1  6  0  0  0
  7 13  1  1  0  0  0
M  END
>  <Mol_ID> (779)
779

>  <Formula> (779)
C7H17NO5

>  <MolWeight> (779)
195.21358

>  <Cat> (779)
S1974

>  <Name> (779)
Meglumine

>  <Synonyms> (779)
N/A

>  <Target> (779)
Others

>  <Form> (779)
Free Base

>  <CAS> (779)
6284-40-8

>  <URL> (779)
http://www.selleckchem.com/products/meglumine.html

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/10092410252D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6248    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 12 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (780)
780

>  <Formula> (780)
C26H28Cl2F2N2

>  <MolWeight> (780)
477.4167264

>  <Cat> (780)
S2030

>  <Name> (780)
Flunarizine 2HCl

>  <Synonyms> (780)
N/A

>  <Target> (780)
Calcium Channel

>  <Form> (780)
2HCl

>  <CAS> (780)
30484-77-6

>  <URL> (780)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

$$$$
Fenticonazole nitrate.cdx
csChFnd80/10092410252D

 34 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.9270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    5.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.7246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.3633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4660    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.1636    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1636    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  3  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  7  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (781)
781

>  <Formula> (781)
C24H21Cl2N3O4S

>  <MolWeight> (781)
518.41224

>  <Cat> (781)
S2031

>  <Name> (781)
Fenticonazole nitrate

>  <Synonyms> (781)
N/A

>  <Target> (781)
Antifection

>  <Form> (781)
Nitrate

>  <CAS> (781)
73151-29-8

>  <URL> (781)
http://www.selleckchem.com/products/fenticonazole-nitrate.html

$$$$
Rebamipide.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (782)
782

>  <Formula> (782)
C19H15ClN2O4

>  <MolWeight> (782)
370.7864

>  <Cat> (782)
S2032

>  <Name> (782)
Rebamipide

>  <Synonyms> (782)
N/A

>  <Target> (782)
Others

>  <Form> (782)
Free Base

>  <CAS> (782)
90098-04-7

>  <URL> (782)
http://www.selleckchem.com/products/rebamipide.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (783)
783

>  <Formula> (783)
C14H21Br2ClN2

>  <MolWeight> (783)
412.59094

>  <Cat> (783)
S2060

>  <Name> (783)
Bromhexine HCl

>  <Synonyms> (783)
N/A

>  <Target> (783)
Others

>  <Form> (783)
HCl

>  <CAS> (783)
611-75-6

>  <URL> (783)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (784)
784

>  <Formula> (784)
C24H36O5

>  <MolWeight> (784)
404.53964

>  <Cat> (784)
S2061

>  <Name> (784)
Lovastatin (Mevacor)

>  <Synonyms> (784)
N/A

>  <Target> (784)
HMG-CoA Reductase

>  <Form> (784)
Free Base

>  <CAS> (784)
75330-75-5

>  <URL> (784)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Tiopronin.cdx
csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (785)
785

>  <Formula> (785)
C5H9NO3S

>  <MolWeight> (785)
163.19486

>  <Cat> (785)
S2062

>  <Name> (785)
Tiopronin (Thiola)

>  <Synonyms> (785)
N/A

>  <Target> (785)
ROS

>  <Form> (785)
Free Base

>  <CAS> (785)
19392

>  <URL> (785)
http://www.selleckchem.com/products/tiopronin-thiola.html

$$$$
Balofloxacin.cdx
csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
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  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (786)
786

>  <Formula> (786)
C20H24FN3O4

>  <MolWeight> (786)
389.4206632

>  <Cat> (786)
S2064

>  <Name> (786)
Balofloxacin

>  <Synonyms> (786)
N/A

>  <Target> (786)
Topoisomerase

>  <Form> (786)
Free Base

>  <CAS> (786)
127294-70-6

>  <URL> (786)
http://www.selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    4.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    4.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.7761    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.2157    4.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
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 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (787)
787

>  <Formula> (787)
C22H29N3O4S

>  <MolWeight> (787)
431.54836

>  <Cat> (787)
S2065

>  <Name> (787)
Lafutidine

>  <Synonyms> (787)
N/A

>  <Target> (787)
Histamine Receptor

>  <Form> (787)
Free Base

>  <CAS> (787)
118288-08-7

>  <URL> (787)
http://www.selleckchem.com/products/lafutidine.html

$$$$
Moxonidine.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    2.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  2 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (788)
788

>  <Formula> (788)
C9H12ClN5O

>  <MolWeight> (788)
241.67748

>  <Cat> (788)
S2066

>  <Name> (788)
Moxonidine

>  <Synonyms> (788)
N/A

>  <Target> (788)
Others

>  <Form> (788)
Free Base

>  <CAS> (788)
75438-57-2

>  <URL> (788)
http://www.selleckchem.com/products/moxonidine.html

$$$$
Argatroban.cdx
csChFnd80/10092410252D

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4618    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    7.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
 16 32  1  1  0  0  0
 14 33  1  6  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
  8 36  1  6  0  0  0
M  END
>  <Mol_ID> (789)
789

>  <Formula> (789)
C23H36N6O5S

>  <MolWeight> (789)
508.63414

>  <Cat> (789)
S2069

>  <Name> (789)
Argatroban

>  <Synonyms> (789)
N/A

>  <Target> (789)
Thrombin

>  <Form> (789)
Free Base

>  <CAS> (789)
74863-84-6

>  <URL> (789)
http://www.selleckchem.com/products/argatroban.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.8017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    4.4494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    5.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5545    7.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    3.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (790)
790

>  <Formula> (790)
C18H20ClN3O3S

>  <MolWeight> (790)
393.8877

>  <Cat> (790)
S2075

>  <Name> (790)
Rosiglitazone HCl

>  <Synonyms> (790)
N/A

>  <Target> (790)
PPAR

>  <Form> (790)
HCl

>  <CAS> (790)
302543-62-0

>  <URL> (790)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/10092410252D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4901    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0901    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1068    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9503    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7546    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3922    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3822    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (791)
791

>  <Formula> (791)
C66H68CaF2N4O10

>  <MolWeight> (791)
1155.3417264

>  <Cat> (791)
S2077

>  <Name> (791)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (791)
N/A

>  <Target> (791)
HMG-CoA Reductase

>  <Form> (791)
Calcium 

>  <CAS> (791)
134523-03-8

>  <URL> (791)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (792)
792

>  <Formula> (792)
C8H15N7O2S3

>  <MolWeight> (792)
337.4454

>  <Cat> (792)
S2078

>  <Name> (792)
Famotidine (Pepcid)

>  <Synonyms> (792)
N/A

>  <Target> (792)
Histamine Receptor

>  <Form> (792)
Free Base

>  <CAS> (792)
76824-35-6

>  <URL> (792)
http://www.selleckchem.com/products/famotidine-pepcid.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (793)
793

>  <Formula> (793)
C27H35ClN2O7

>  <MolWeight> (793)
535.029

>  <Cat> (793)
S2079

>  <Name> (793)
Moexipril HCl

>  <Synonyms> (793)
N/A

>  <Target> (793)
RAAS

>  <Form> (793)
Hydrochloride

>  <CAS> (793)
82586-52-5

>  <URL> (793)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

$$$$
Cleviprex.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (794)
794

>  <Formula> (794)
C21H23Cl2NO6

>  <MolWeight> (794)
456.31642

>  <Cat> (794)
S2080

>  <Name> (794)
Clevidipine Butyrate

>  <Synonyms> (794)
N/A

>  <Target> (794)
Calcium Channel

>  <Form> (794)
Free Base

>  <CAS> (794)
167221-71-8

>  <URL> (794)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (795)
795

>  <Formula> (795)
C20H26ClNO2

>  <MolWeight> (795)
347.87894

>  <Cat> (795)
S2082

>  <Name> (795)
Adiphenine HCl

>  <Synonyms> (795)
N/A

>  <Target> (795)
AChR

>  <Form> (795)
HCl

>  <CAS> (795)
50-42-0

>  <URL> (795)
http://www.selleckchem.com/products/adiphenine-hcl.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/10092410252D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7079    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8299    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0423    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2547    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8299    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (796)
796

>  <Formula> (796)
C18H28N2O8

>  <MolWeight> (796)
400.42352

>  <Cat> (796)
S2087

>  <Name> (796)
Rivastigmine tartrate (Exelon)

>  <Synonyms> (796)
N/A

>  <Target> (796)
AChR

>  <Form> (796)
Tartrate

>  <CAS> (796)
129101-54-8

>  <URL> (796)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (797)
797

>  <Formula> (797)
C13H17ClN2

>  <MolWeight> (797)
236.74048

>  <Cat> (797)
S2090

>  <Name> (797)
Dexmedetomidine HCl (Precedex)

>  <Synonyms> (797)
N/A

>  <Target> (797)
Androgen Receptor

>  <Form> (797)
HCl

>  <CAS> (797)
145108-58-3

>  <URL> (797)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Ambrisentan.cdx
csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    5.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  3  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (798)
798

>  <Formula> (798)
C22H22N2O4

>  <MolWeight> (798)
378.42108

>  <Cat> (798)
S2097

>  <Name> (798)
Ambrisentan

>  <Synonyms> (798)
N/A

>  <Target> (798)
Endothelin Receptor

>  <Form> (798)
Free Base

>  <CAS> (798)
177036-94-1

>  <URL> (798)
http://www.selleckchem.com/products/ambrisentan.html

$$$$
Bexarotene.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (799)
799

>  <Formula> (799)
C24H28O2

>  <MolWeight> (799)
348.47792

>  <Cat> (799)
S2098

>  <Name> (799)
Bexarotene

>  <Synonyms> (799)
N/A

>  <Target> (799)
Retinoid Receptor

>  <Form> (799)
Free Base

>  <CAS> (799)
153559-49-0

>  <URL> (799)
http://www.selleckchem.com/products/bexarotene.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/10092410252D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6227    3.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9606    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4720    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720    6.8768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3877    7.0855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614    6.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9095    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696    3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6809    4.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186    2.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579    8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    7.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8108    8.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2413    9.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8490    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (800)
800

>  <Formula> (800)
C23H29ClN2O5S2

>  <MolWeight> (800)
513.06976

>  <Cat> (800)
S2099

>  <Name> (800)
Temocapril HCl

>  <Synonyms> (800)
N/A

>  <Target> (800)
RAAS

>  <Form> (800)
Hydrochloride

>  <CAS> (800)
110221-44-8

>  <URL> (800)
http://www.selleckchem.com/products/temocapril-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/10092410252D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (801)
801

>  <Formula> (801)
C17H27N3O7S

>  <MolWeight> (801)
417.47718

>  <Cat> (801)
S2101

>  <Name> (801)
Gabexate mesylate

>  <Synonyms> (801)
N/A

>  <Target> (801)
Proteasome

>  <Form> (801)
Mesylate

>  <CAS> (801)
56974-61-9

>  <URL> (801)
http://www.selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    1.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (802)
802

>  <Formula> (802)
C13H17NO3S

>  <MolWeight> (802)
267.34398

>  <Cat> (802)
S2102

>  <Name> (802)
Rasagiline mesylate

>  <Synonyms> (802)
N/A

>  <Target> (802)
MAO

>  <Form> (802)
Mesylate

>  <CAS> (802)
161735-79-1

>  <URL> (802)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/10092410252D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.1933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   10.5933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.1057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (803)
803

>  <Formula> (803)
C21H28F3N3O7

>  <MolWeight> (803)
491.4581296

>  <Cat> (803)
S2108

>  <Name> (803)
Flunixin meglumin

>  <Synonyms> (803)
N/A

>  <Target> (803)
COX

>  <Form> (803)
Meglumin

>  <CAS> (803)
42461-84-7

>  <URL> (803)
http://www.selleckchem.com/products/flunixin-meglumin.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/10092410252D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    4.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    4.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    5.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2266    7.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2677    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6842    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8924    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    2.1394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  1 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 11 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (804)
804

>  <Formula> (804)
C31H45ClN2O5S

>  <MolWeight> (804)
593.2174

>  <Cat> (804)
S2114

>  <Name> (804)
Dronedarone HCl (Multaq)

>  <Synonyms> (804)
N/A

>  <Target> (804)
Potassium Channel,Sodium

>  <Form> (804)
HCl

>  <CAS> (804)
141625-93-6

>  <URL> (804)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/10092410252D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.8455    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0029    5.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9527    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9790    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3168    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6283    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4829    5.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6293    7.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8375    7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10  3  1  0  0  0  0
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 15  4  1  0  0  0  0
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 21 16  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 28  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (805)
805

>  <Formula> (805)
C32H27ClN4O2

>  <MolWeight> (805)
535.03538

>  <Cat> (805)
S2116

>  <Name> (805)
Conivaptan HCl (Vaprisol)

>  <Synonyms> (805)
N/A

>  <Target> (805)
Vasopressin Receptor

>  <Form> (805)
HCl

>  <CAS> (805)
168626-94-6

>  <URL> (805)
http://www.selleckchem.com/products/conivaptan-hcl-vaprisol.html

$$$$

csChFnd80/10092410252D

 60 59  0  0  0  0  0  0  0  0999 V2000
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    6.0622    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 51  1  0  0  0  0
 43 46  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (806)
806

>  <Formula> (806)
C44H76N4O10S2

>  <MolWeight> (806)
885.22504

>  <Cat> (806)
S2118

>  <Name> (806)
Ibutilide fumarate

>  <Synonyms> (806)
N/A

>  <Target> (806)
Sodium Channel

>  <Form> (806)
Fumarate

>  <CAS> (806)
122647-32-9

>  <URL> (806)
http://www.selleckchem.com/products/ibutilide-fumarate.html

$$$$
LORELCO (probucol).cdx
csChFnd80/10092410252D

 35 36  0  0  0  0  0  0  0  0999 V2000
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    1.7087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6242    4.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    6.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    7.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    7.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    2.6006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880    4.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1780    3.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8156    2.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633    2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8357    4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8021    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1497    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4410    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7921    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5256    4.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5491    6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8967    6.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5626    7.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9114    7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258    2.6735    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205    4.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (807)
807

>  <Formula> (807)
C31H48O2S2

>  <MolWeight> (807)
516.84162

>  <Cat> (807)
S2119

>  <Name> (807)
Probucol

>  <Synonyms> (807)
N/A

>  <Target> (807)
Others

>  <Form> (807)
Free Base

>  <CAS> (807)
23288-49-5

>  <URL> (807)
http://www.selleckchem.com/products/probucol.html

$$$$
Arbidol hydrochloride.cdx
csChFnd80/10092410252D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7441    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3957    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    6.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    6.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5757    7.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    2.9292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0826    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (808)
808

>  <Formula> (808)
C22H26BrClN2O3S

>  <MolWeight> (808)
513.87544

>  <Cat> (808)
S2120

>  <Name> (808)
Arbidol HCl

>  <Synonyms> (808)
N/A

>  <Target> (808)
Antifection

>  <Form> (808)
Hydrochloride

>  <CAS> (808)
131707-23-8

>  <URL> (808)
http://www.selleckchem.com/products/Arbidol-hcl.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/10092410252D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    5.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    6.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    3.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    7.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    9.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    7.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    0.2225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (809)
809

>  <Formula> (809)
C24H30F2O6

>  <MolWeight> (809)
452.4882064

>  <Cat> (809)
S2470

>  <Name> (809)
Fluocinolone acetonide (Flucort-N)

>  <Synonyms> (809)
Flucort-N

>  <Target> (809)
Glucocorticoid Receptor

>  <Form> (809)
Free Base

>  <CAS> (809)
67-73-2

>  <URL> (809)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    6.9660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (810)
810

>  <Formula> (810)
C18H23Cl2NO

>  <MolWeight> (810)
340.28732

>  <Cat> (810)
S2499

>  <Name> (810)
Phenoxybenzamine HCl

>  <Synonyms> (810)
N/A

>  <Target> (810)
Androgen Receptor

>  <Form> (810)
HCl

>  <CAS> (810)
63-92-3

>  <URL> (810)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Propafenone.cdx
csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (811)
811

>  <Formula> (811)
C21H27NO3

>  <MolWeight> (811)
341.44398

>  <Cat> (811)
S2500

>  <Name> (811)
Propafenone HCl

>  <Synonyms> (811)
Rythmol SR, Rytmonorm

>  <Target> (811)
Sodium Channel

>  <Form> (811)
Hydrochloride

>  <CAS> (811)
34183-22-7

>  <URL> (811)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

$$$$
Roxithromycin.cdx
csChFnd80/10092410252D

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.0433   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0433    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2552    7.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   10.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    7.9886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   10.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    6.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    6.5886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2583   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702   12.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   14.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   14.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   14.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   14.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4634   10.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8350    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904   12.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    8.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    5.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1050    7.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3174    8.6904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6269    8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    5.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2494    9.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5299    7.9904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7423    8.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7423   10.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   10.7904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3174   10.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8897    1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1022    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1022    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   12.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    7.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299    6.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1588    8.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4545    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910    9.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 14 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  1  0  0  0
  4 24  1  1  0  0  0
  1 25  1  1  0  0  0
 10 26  1  1  0  0  0
  2 27  1  6  0  0  0
 13 28  1  6  0  0  0
  5 29  1  6  0  0  0
 11 30  1  6  0  0  0
  6 31  1  6  0  0  0
 32 31  1  6  0  0  0
 27 33  1  0  0  0  0
  9 34  2  0  0  0  0
  7 35  1  0  0  0  0
 36 30  1  1  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 32  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 36  1  0  0  0  0
 40 47  1  6  0  0  0
 38 48  1  6  0  0  0
 43 49  1  6  0  0  0
  7 50  1  1  0  0  0
 37 51  1  1  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 45 54  1  0  0  0  0
 45 55  1  1  0  0  0
 55 56  1  0  0  0  0
 44 57  1  1  0  0  0
  1 58  1  0  0  0  0
M  END
>  <Mol_ID> (812)
812

>  <Formula> (812)
C41H76N2O15

>  <MolWeight> (812)
837.04654

>  <Cat> (812)
S2506

>  <Name> (812)
Roxithromycin (Roxl-150)

>  <Synonyms> (812)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

>  <Target> (812)
Antifection

>  <Form> (812)
Free Base

>  <CAS> (812)
80214-83-1

>  <URL> (812)
http://www.selleckchem.com/products/Roxithromycin(Roxl-150).html

$$$$
Tenoxicam.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
>  <Mol_ID> (813)
813

>  <Formula> (813)
C13H11N3O4S2

>  <MolWeight> (813)
337.37414

>  <Cat> (813)
S2512

>  <Name> (813)
Tenoxicam(Mobiflex)

>  <Synonyms> (813)
Mobiflex

>  <Target> (813)
COX

>  <Form> (813)
Free Base

>  <CAS> (813)
59804-37-4

>  <URL> (813)
http://www.selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Sulbactam sodium.cdx
csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3865    3.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3865    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1728   10.6403    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3469    5.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (814)
814

>  <Formula> (814)
C8H10NNaO5S

>  <MolWeight> (814)
255.22347

>  <Cat> (814)
S2551

>  <Name> (814)
Sulbactam sodium (Unasyn)

>  <Synonyms> (814)
N/A

>  <Target> (814)
Antifection

>  <Form> (814)
Sodium  salt

>  <CAS> (814)
69388-84-7

>  <URL> (814)
http://www.selleckchem.com/products/sulbactam-sodium-unasyn.html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    4.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
M  END
>  <Mol_ID> (815)
815

>  <Formula> (815)
C16H25ClN2

>  <MolWeight> (815)
280.8361

>  <Cat> (815)
S2576

>  <Name> (815)
Xylometazoline HCl

>  <Synonyms> (815)
N/A

>  <Target> (815)
Adrenergic Receptor

>  <Form> (815)
HCl

>  <CAS> (815)
1218-35-5

>  <URL> (815)
http://www.selleckchem.com/products/xylometazoline-hcl.html

$$$$
Carbazochrome sodium sulfonate.cdx
csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    8.6061    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2290    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9290    1.5876    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 19  1  0  0  0  0
  6 17  2  0  0  0  0
M  END
>  <Mol_ID> (816)
816

>  <Formula> (816)
C10H11N4NaO5S

>  <MolWeight> (816)
322.27291

>  <Cat> (816)
S3000

>  <Name> (816)
Carbazochrome sodium sulfonate

>  <Synonyms> (816)
N/A

>  <Target> (816)
Others

>  <Form> (816)
Sodium

>  <CAS> (816)
51460-26-5

>  <URL> (816)
http://www.selleckchem.com/products/carbazochrome-sodium-sulfonate.html

$$$$
Clevudine.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 15  1  6  0  0  0
 13 16  1  1  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (817)
817

>  <Formula> (817)
C10H13FN2O5

>  <MolWeight> (817)
260.2190232

>  <Cat> (817)
S3001

>  <Name> (817)
Clevudine (Levovir)

>  <Synonyms> (817)
N/A

>  <Target> (817)
Others

>  <Form> (817)
Free Base

>  <CAS> (817)
163252-36-6

>  <URL> (817)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
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 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (818)
818

>  <Formula> (818)
C17H14O3S

>  <MolWeight> (818)
298.35626

>  <Cat> (818)
S3008

>  <Name> (818)
Zaltoprofen

>  <Synonyms> (818)
N/A

>  <Target> (818)
COX

>  <Form> (818)
Free Base

>  <CAS> (818)
74711-43-6

>  <URL> (818)
http://www.selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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 13 14  1  0  0  0  0
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 23 24  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 21 29  2  0  0  0  0
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 23 30  1  0  0  0  0
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 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (819)
819

>  <Formula> (819)
C21H23N7O2S

>  <MolWeight> (819)
437.51802

>  <Cat> (819)
S3012

>  <Name> (819)
Pazopanib

>  <Synonyms> (819)
N/A

>  <Target> (819)
VEGFR

>  <Form> (819)
Free Base

>  <CAS> (819)
444731-52-6

>  <URL> (819)
http://www.selleckchem.com/products/pazopanib.html

$$$$
amoxicillin.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.4058    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (820)
820

>  <Formula> (820)
C16H19N3O5S

>  <MolWeight> (820)
365.40416

>  <Cat> (820)
S3015

>  <Name> (820)
Amoxicillin (Amoxycillin)

>  <Synonyms> (820)
N/A

>  <Target> (820)
Antifection

>  <Form> (820)
Free Base

>  <CAS> (820)
26787-78-0

>  <URL> (820)
http://www.selleckchem.com/products/amoxicillin-amoxycillin.html

$$$$
aspirin.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (821)
821

>  <Formula> (821)
C9H8O4

>  <MolWeight> (821)
180.15742

>  <Cat> (821)
S3017

>  <Name> (821)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (821)
N/A

>  <Target> (821)
COX

>  <Form> (821)
Free Base

>  <CAS> (821)
50-78-2

>  <URL> (821)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    2.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (822)
822

>  <Formula> (822)
C13H9F3N2O2

>  <MolWeight> (822)
282.2179696

>  <Cat> (822)
S3018

>  <Name> (822)
Niflumic acid

>  <Synonyms> (822)
N/A

>  <Target> (822)
GABA Receptor

>  <Form> (822)
Free Base

>  <CAS> (822)
4394-00-7

>  <URL> (822)
http://www.selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (823)
823

>  <Formula> (823)
C25H35N3O6S

>  <MolWeight> (823)
505.6269

>  <Cat> (823)
S1639

>  <Name> (823)
Amprenavir (Agenerase)

>  <Synonyms> (823)
Agenerase

>  <Target> (823)
HIV Protease

>  <Form> (823)
Free Base

>  <CAS> (823)
161814-49-9

>  <URL> (823)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/10092410252D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (824)
824

>  <Formula> (824)
C29H43N3O8S

>  <MolWeight> (824)
593.73202

>  <Cat> (824)
S1620

>  <Name> (824)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (824)
Prezista, TMC114

>  <Target> (824)
HIV Protease

>  <Form> (824)
Ethanolate

>  <CAS> (824)
635728-49-3

>  <URL> (824)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/10092410252D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (825)
825

>  <Formula> (825)
C16H27ClN2O3

>  <MolWeight> (825)
330.85018

>  <Cat> (825)
S1828

>  <Name> (825)
Proparacaine HCl

>  <Synonyms> (825)
N/A

>  <Target> (825)
Sodium Channel

>  <Form> (825)
Hydrochloride

>  <CAS> (825)
1452000

>  <URL> (825)
http://www.selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  4  1  0  0  0  0
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 21 22  2  0  0  0  0
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  1 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (826)
826

>  <Formula> (826)
C18H14N4O5S

>  <MolWeight> (826)
398.39256

>  <Cat> (826)
S1576

>  <Name> (826)
Sulfasalazine (Azulfidine)

>  <Synonyms> (826)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (826)
COX,NF-¦ÊB

>  <Form> (826)
Free Base

>  <CAS> (826)
599-79-1

>  <URL> (826)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$

csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1497    8.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    7.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 12  7  1  0  0  0  0
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 17 13  2  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (827)
827

>  <Formula> (827)
C22H23ClKN6O

>  <MolWeight> (827)
462.00892

>  <Cat> (827)
S1359

>  <Name> (827)
Losartan potassium

>  <Synonyms> (827)
Cozaar

>  <Target> (827)
RAAS

>  <Form> (827)
Potassium salt

>  <CAS> (827)
124750-99-8

>  <URL> (827)
http://www.selleckchem.com/products/losartan-potassium.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
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  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (828)
828

>  <Formula> (828)
C19H22F2N4O3

>  <MolWeight> (828)
392.3997864

>  <Cat> (828)
S1884

>  <Name> (828)
Sparfloxacin

>  <Synonyms> (828)
N/A

>  <Target> (828)
Antifection

>  <Form> (828)
Free Base

>  <CAS> (828)
110871-86-8

>  <URL> (828)
http://www.selleckchem.com/products/sparfloxacin.html

$$$$
Tolnaftate.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  5  1  0  0  0  0
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 21  1  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (829)
829

>  <Formula> (829)
C19H17NOS

>  <MolWeight> (829)
307.40938

>  <Cat> (829)
S2058

>  <Name> (829)
Tolnaftate

>  <Synonyms> (829)
N/A

>  <Target> (829)
Antifection

>  <Form> (829)
Free Base

>  <CAS> (829)
2398-96-1

>  <URL> (829)
http://www.selleckchem.com/products/tolnaftate.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    4.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (830)
830

>  <Formula> (830)
C13H13ClN2O2

>  <MolWeight> (830)
264.70752

>  <Cat> (830)
S2067

>  <Name> (830)
Ozagrel HCl 

>  <Synonyms> (830)
N/A

>  <Target> (830)
P450 (e.g. CYP17)

>  <Form> (830)
HCl 

>  <CAS> (830)
78712-43-3

>  <URL> (830)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
Arecoline hydrobromide.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.9625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (831)
831

>  <Formula> (831)
C8H14BrNO2

>  <MolWeight> (831)
236.10626

>  <Cat> (831)
S2614

>  <Name> (831)
Arecoline HBr

>  <Synonyms> (831)
N/A

>  <Target> (831)
AChR

>  <Form> (831)
HBr

>  <CAS> (831)
300-08-3 

>  <URL> (831)
http://www.selleckchem.com/products/arecoline.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/10092410252D

 54 58  0  0  0  0  0  0  0  0999 V2000
    3.4707    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7243    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9325    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.7217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1407    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3490    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7654    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9736    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1819    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3901    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1819    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5983    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8065    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9529    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3223    2.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0223    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0855    4.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7654    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3447    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1323    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1323    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3447    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1407    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243   11.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
 15  1  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 22 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 19 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
  8 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
M  END
>  <Mol_ID> (832)
832

>  <Formula> (832)
C40H53N7O5S2

>  <MolWeight> (832)
776.02272

>  <Cat> (832)
S2900

>  <Name> (832)
Cobicistat (GS-9350)

>  <Synonyms> (832)
N/A

>  <Target> (832)
P450 (e.g. CYP17)

>  <Form> (832)
Free Base

>  <CAS> (832)
1004316-88-4

>  <URL> (832)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Pergolide mesylate salt.cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4248    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    3.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    6.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2306    6.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    1.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4524    7.0108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 18 20  1  0  0  0  0
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 25 26  1  0  0  0  0
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 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (833)
833

>  <Formula> (833)
C20H30N2O3S2

>  <MolWeight> (833)
410.5938

>  <Cat> (833)
S4000

>  <Name> (833)
Pergolide mesylate

>  <Synonyms> (833)
N/A

>  <Target> (833)
Dopamine Receptor

>  <Form> (833)
Mesylate

>  <CAS> (833)
66104-23-2

>  <URL> (833)
http://www.selleckchem.com/products/Pergolide-mesylate.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/10092410252D

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    4.0076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8057    7.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0181    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2264    6.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8057    6.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346    9.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6428    7.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
M  END
>  <Mol_ID> (834)
834

>  <Formula> (834)
C32H30FN3O10

>  <MolWeight> (834)
635.5931032

>  <Cat> (834)
S4001

>  <Name> (834)
Cabozantinib malate

>  <Synonyms> (834)
N/A

>  <Target> (834)
VEGFR

>  <Form> (834)
Malate

>  <CAS> (834)
1140909-48-3

>  <URL> (834)
http://www.selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-05208749.cdx
csChFnd80/10092410252D

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.9625    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376    7.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3606    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376    9.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040    7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    9.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040    8.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706   10.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    6.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4549    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0676    3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1510    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5218    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    1.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    2.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9566    3.2996    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
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  8 14  2  0  0  0  0
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 11 16  1  0  0  0  0
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 12 18  1  0  0  0  0
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 15 20  1  0  0  0  0
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 18 22  2  0  0  0  0
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 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
  5  9  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 22 25  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (835)
835

>  <Formula> (835)
C30H35ClN2O3

>  <MolWeight> (835)
507.0635

>  <Cat> (835)
S2128

>  <Name> (835)
Bazedoxifene HCl

>  <Synonyms> (835)
PF-05208749 HCl

>  <Target> (835)
Estrogen/progestin receptor

>  <Form> (835)
Hydrochloride

>  <CAS> (835)
198480-56-7

>  <URL> (835)
http://www.selleckchem.com/products/bazedoxifene-hcl.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/10092410252D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (836)
836

>  <Formula> (836)
C18H29ClN2O4

>  <MolWeight> (836)
372.88686

>  <Cat> (836)
S4010

>  <Name> (836)
Acebutolol HCl

>  <Synonyms> (836)
N/A

>  <Target> (836)
Adrenergic Receptor

>  <Form> (836)
Hydrochloride

>  <CAS> (836)
34381-68-5

>  <URL> (836)
http://www.selleckchem.com/products/acebutolol-hcl.html

$$$$
Ampiroxicam.cdx
csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2715    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    3.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    5.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    5.9557    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.9083    7.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959    9.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    5.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1207    8.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332    7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
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  7 10  1  0  0  0  0
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  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
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 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (837)
837

>  <Formula> (837)
C20H21N3O7S

>  <MolWeight> (837)
447.46164

>  <Cat> (837)
S4011

>  <Name> (837)
Ampiroxicam

>  <Synonyms> (837)
N/A

>  <Target> (837)
COX

>  <Form> (837)
Free Base

>  <CAS> (837)
99464-64-9

>  <URL> (837)
http://www.selleckchem.com/products/ampiroxicam.html

$$$$
Lithocholic acid.cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2613    3.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (838)
838

>  <Formula> (838)
C24H40O3

>  <MolWeight> (838)
376.5726

>  <Cat> (838)
S4003

>  <Name> (838)
Lithocholic acid

>  <Synonyms> (838)
N/A

>  <Target> (838)
FXR

>  <Form> (838)
Free Base

>  <CAS> (838)
434-13-9

>  <URL> (838)
http://www.selleckchem.com/products/lithocholic-acid.html

$$$$
Mirabegron.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (839)
839

>  <Formula> (839)
C21H24N4O2S

>  <MolWeight> (839)
396.50586

>  <Cat> (839)
S4009

>  <Name> (839)
Mirabegron (YM178)

>  <Synonyms> (839)
N/A

>  <Target> (839)
Adrenergic Receptor

>  <Form> (839)
Free Base

>  <CAS> (839)
223673-61-8

>  <URL> (839)
http://www.selleckchem.com/products/mirabegron-ym178.html

$$$$
Allylthiourea.cdx
csChFnd80/10092410252D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (840)
840

>  <Formula> (840)
C4H8N2S

>  <MolWeight> (840)
116.18472

>  <Cat> (840)
S4017

>  <Name> (840)
Allylthiourea

>  <Synonyms> (840)
N/A

>  <Target> (840)
Others

>  <Form> (840)
Free Base

>  <CAS> (840)
109-57-9

>  <URL> (840)
http://www.selleckchem.com/products/allylthiourea.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (841)
841

>  <Formula> (841)
C17H23NO3

>  <MolWeight> (841)
289.36942

>  <Cat> (841)
S4014

>  <Name> (841)
Hyoscyamine (Daturine)

>  <Synonyms> (841)
N/A

>  <Target> (841)
AChR

>  <Form> (841)
Free Base

>  <CAS> (841)
101-31-5

>  <URL> (841)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

$$$$
Avanafil.cdx
csChFnd80/10092410252D

 34 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (842)
842

>  <Formula> (842)
C23H26ClN7O3

>  <MolWeight> (842)
483.95064

>  <Cat> (842)
S4019

>  <Name> (842)
Avanafil

>  <Synonyms> (842)
N/A

>  <Target> (842)
PDE

>  <Form> (842)
Free Base

>  <CAS> (842)
330784-47-9

>  <URL> (842)
http://www.selleckchem.com/products/avanafil.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/10092410252D

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    6.0411    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (843)
843

>  <Formula> (843)
C13H19NO4S

>  <MolWeight> (843)
285.35926

>  <Cat> (843)
S4022

>  <Name> (843)
Probenecid (Benemid) 

>  <Synonyms> (843)
Probalan

>  <Target> (843)
TRPV

>  <Form> (843)
Free Base

>  <CAS> (843)
57-66-9

>  <URL> (843)
http://www.selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/10092410252D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (844)
844

>  <Formula> (844)
C13H21ClN2O2

>  <MolWeight> (844)
272.77104

>  <Cat> (844)
S4023

>  <Name> (844)
Procaine (Novocaine) HCl

>  <Synonyms> (844)
N/A

>  <Target> (844)
Sodium Channel

>  <Form> (844)
HCl

>  <CAS> (844)
18756

>  <URL> (844)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
sennoside A.cdx
csChFnd80/10092410252D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    9.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   15.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3416    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   10.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1267   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   16.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6437    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.8952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3416   15.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1267   17.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7070   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2144    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    6.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3416   16.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5559   14.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   18.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   13.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 26  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 32  2  0  0  0  0
 23 35  1  0  0  0  0
 23 36  2  0  0  0  0
 24 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  2  0  0  0  0
 39 29  1  1  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 42 35  1  6  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  1  0  0  0
 47 53  1  0  0  0  0
 47 54  1  1  0  0  0
 48 55  1  1  0  0  0
 48 53  1  0  0  0  0
 50 56  1  0  0  0  0
 50 57  1  6  0  0  0
 51 58  1  6  0  0  0
 51 56  1  0  0  0  0
 53 59  1  6  0  0  0
 54 60  1  0  0  0  0
 56 61  1  1  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (845)
845

>  <Formula> (845)
C42H38O20

>  <MolWeight> (845)
862.73912

>  <Cat> (845)
S4033

>  <Name> (845)
Sennoside A

>  <Synonyms> (845)
N/A

>  <Target> (845)
Others

>  <Form> (845)
Free Base

>  <CAS> (845)
81-27-6

>  <URL> (845)
http://www.selleckchem.com/products/sennoside-a.html

$$$$
sennoside B.cdx
csChFnd80/10092410252D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7070    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    9.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   15.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3416    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   10.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1267   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   16.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6437    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.8952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3416   15.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1267   17.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7070   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2144    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    6.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3416   16.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5559   14.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   18.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   13.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 26  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 32  1  0  0  0  0
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 22 34  1  0  0  0  0
 22 32  2  0  0  0  0
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 23 36  2  0  0  0  0
 24 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  2  0  0  0  0
 39 29  1  1  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 42 35  1  6  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  1  0  0  0
 47 53  1  0  0  0  0
 47 54  1  1  0  0  0
 48 55  1  1  0  0  0
 48 53  1  0  0  0  0
 50 56  1  0  0  0  0
 50 57  1  6  0  0  0
 51 58  1  6  0  0  0
 51 56  1  0  0  0  0
 53 59  1  6  0  0  0
 54 60  1  0  0  0  0
 56 61  1  1  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (846)
846

>  <Formula> (846)
C42H38O20

>  <MolWeight> (846)
862.73912

>  <Cat> (846)
S4018

>  <Name> (846)
Sennoside B

>  <Synonyms> (846)
N/A

>  <Target> (846)
Others

>  <Form> (846)
Free Base

>  <CAS> (846)
128-57-4

>  <URL> (846)
http://www.selleckchem.com/products/sennoside-b.html

$$$$
Sodium picosulfate.cdx
csChFnd80/10092410252D

 31 31  0  0  0  0  0  0  0  0999 V2000
    8.2605    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0481    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1103    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3227    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0227    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6227    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5351    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5122    3.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (847)
847

>  <Formula> (847)
C18H13NNa2O8S2

>  <MolWeight> (847)
481.40726

>  <Cat> (847)
S4020

>  <Name> (847)
Sodium Picosulfate

>  <Synonyms> (847)
Sodium Picosulphate

>  <Target> (847)
Others

>  <Form> (847)
Sodium Salt

>  <CAS> (847)
10040-45-6

>  <URL> (847)
http://www.selleckchem.com/products/sodium-picosulfate.html

$$$$
Tolcapone.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (848)
848

>  <Formula> (848)
C14H11NO5

>  <MolWeight> (848)
273.24084

>  <Cat> (848)
S4021

>  <Name> (848)
Tolcapone

>  <Synonyms> (848)
N/A

>  <Target> (848)
Transferase

>  <Form> (848)
Free Base

>  <CAS> (848)
134308-13-7

>  <URL> (848)
http://www.selleckchem.com/products/tolcapone.html

$$$$
methazolamide.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9448    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.9534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.3272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    3.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (849)
849

>  <Formula> (849)
C5H8N4O3S2

>  <MolWeight> (849)
236.27202

>  <Cat> (849)
S4039

>  <Name> (849)
Methazolamide

>  <Synonyms> (849)
N/A

>  <Target> (849)
Carbonic Anhydrase

>  <Form> (849)
Free Base

>  <CAS> (849)
554-57-4

>  <URL> (849)
http://www.selleckchem.com/products/methazolamide.html

$$$$
Nabumetone.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (850)
850

>  <Formula> (850)
C15H16O2

>  <MolWeight> (850)
228.28634

>  <Cat> (850)
S4051

>  <Name> (850)
Nabumetone

>  <Synonyms> (850)
Arthaxan, Relafen

>  <Target> (850)
COX

>  <Form> (850)
Free Base

>  <CAS> (850)
42924-53-8

>  <URL> (850)
http://www.selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4331    7.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    8.4048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6579    9.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    8.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    7.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.3906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    5.0489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  3  8  1  1  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  2  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (851)
851

>  <Formula> (851)
C17H18Cl3N

>  <MolWeight> (851)
342.69052

>  <Cat> (851)
S4053

>  <Name> (851)
Sertraline HCl

>  <Synonyms> (851)
N/A

>  <Target> (851)
5-HT Receptor

>  <Form> (851)
HCl

>  <CAS> (851)
79559-97-0

>  <URL> (851)
http://www.selleckchem.com/products/sertraline-hcl.html

$$$$
methyclothiazide.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431    6.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (852)
852

>  <Formula> (852)
C9H11Cl2N3O4S2

>  <MolWeight> (852)
360.23734

>  <Cat> (852)
S4057

>  <Name> (852)
Methyclothiazide

>  <Synonyms> (852)
N/A

>  <Target> (852)
Others

>  <Form> (852)
Free Base

>  <CAS> (852)
135-07-9

>  <URL> (852)
http://www.selleckchem.com/products/methyclothiazide.html

$$$$
retapamulin.cdx
csChFnd80/10092410252D

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.2536    6.6719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    7.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    8.0298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0178    9.4235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    7.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    5.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6649    5.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    9.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   10.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    5.6243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    4.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    3.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    6.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3561    5.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397    4.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1927    2.8223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4497    2.2060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7744    2.6590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3908    3.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9378    5.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6808    5.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8680    2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1580    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6220    0.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4597    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5548    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6341    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3771    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7208    3.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7876    4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6015    6.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2278    7.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485    8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1024    6.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 15  1  6  0  0  0
 19 25  1  6  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 20 34  1  6  0  0  0
 22 35  1  6  0  0  0
 24 36  1  6  0  0  0
 24 37  1  1  0  0  0
 37 38  2  0  0  0  0
 23 39  1  1  0  0  0
M  END
>  <Mol_ID> (853)
853

>  <Formula> (853)
C30H47NO4S

>  <MolWeight> (853)
517.76348

>  <Cat> (853)
S4056

>  <Name> (853)
Retapamulin

>  <Synonyms> (853)
N/A

>  <Target> (853)
Antifection

>  <Form> (853)
Free Base

>  <CAS> (853)
224452-66-8

>  <URL> (853)
http://www.selleckchem.com/products/retapamulin.html

$$$$
ronidazole.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4119    6.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    5.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    4.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    6.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    7.3245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    8.7170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2854    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (854)
854

>  <Formula> (854)
C6H8N4O4

>  <MolWeight> (854)
200.15212

>  <Cat> (854)
S4062

>  <Name> (854)
Ronidazole

>  <Synonyms> (854)
N/A

>  <Target> (854)
Antifection

>  <Form> (854)
Free Base

>  <CAS> (854)
7681-76-7

>  <URL> (854)
http://www.selleckchem.com/products/ronidazole.html

$$$$
ropivacaine hydrochloride.cdx
csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4272    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    6.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    9.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561    7.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (855)
855

>  <Formula> (855)
C17H27ClN2O

>  <MolWeight> (855)
310.86208

>  <Cat> (855)
S4058

>  <Name> (855)
Ropivacaine HCl

>  <Synonyms> (855)
N/A

>  <Target> (855)
Sodium Channel

>  <Form> (855)
HCl

>  <CAS> (855)
98717-15-8

>  <URL> (855)
http://www.selleckchem.com/products/ropivacaine-hcl.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/10092410252D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    3.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4445    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    7.4273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6570    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237    9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   10.3814    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 18 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (856)
856

>  <Formula> (856)
C21H23N2NaO6S

>  <MolWeight> (856)
454.47189

>  <Cat> (856)
S4042

>  <Name> (856)
Nafcillin Sodium

>  <Synonyms> (856)
N/A

>  <Target> (856)
Antifection

>  <Form> (856)
sodium Salt

>  <CAS> (856)
7177-50-6

>  <URL> (856)
http://www.selleckchem.com/products/nafcillin-sodium.html

$$$$
norethindrone.cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2768    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2768    4.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6110    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110    4.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0626    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    5.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    1.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    3.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    3.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  1  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (857)
857

>  <Formula> (857)
C20H26O2

>  <MolWeight> (857)
298.41924

>  <Cat> (857)
S4040

>  <Name> (857)
Norethindrone (Norethisterone)

>  <Synonyms> (857)
N/A

>  <Target> (857)
Others

>  <Form> (857)
Free Base

>  <CAS> (857)
68-22-4

>  <URL> (857)
http://www.selleckchem.com/products/norethindrone-norethisterone.html

$$$$
olsalazine sodium.cdx
csChFnd80/10092410252D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (858)
858

>  <Formula> (858)
C14H8N2Na2O6

>  <MolWeight> (858)
346.20266

>  <Cat> (858)
S4041

>  <Name> (858)
Olsalazine Sodium

>  <Synonyms> (858)
N/A

>  <Target> (858)
Antifection

>  <Form> (858)
Disodium Salt

>  <CAS> (858)
6054-98-4

>  <URL> (858)
http://www.selleckchem.com/products/olsalazine-sodium.html

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    2.2152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5579    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (859)
859

>  <Formula> (859)
C13H17ClN2

>  <MolWeight> (859)
236.74048

>  <Cat> (859)
S4043

>  <Name> (859)
Tetrahydrozoline HCl

>  <Synonyms> (859)
N/A

>  <Target> (859)
Adrenergic Receptor

>  <Form> (859)
hydrochloride

>  <CAS> (859)
522-48-5

>  <URL> (859)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

$$$$
Toltrazuril.cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  9  2  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  5 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 25 29  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (860)
860

>  <Formula> (860)
C18H14F3N3O4S

>  <MolWeight> (860)
425.3816696

>  <Cat> (860)
S4044

>  <Name> (860)
Toltrazuril

>  <Synonyms> (860)
N/A

>  <Target> (860)
Antifection

>  <Form> (860)
Free Base

>  <CAS> (860)
69004-03-1

>  <URL> (860)
http://www.selleckchem.com/products/toltrazuril.html

$$$$
Dibucaine HCL.cdx
csChFnd80/10092410252D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4324    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    7.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069    5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (861)
861

>  <Formula> (861)
C20H30ClN3O2

>  <MolWeight> (861)
379.9241

>  <Cat> (861)
S4038

>  <Name> (861)
Dibucaine (Cinchocaine) HCl

>  <Synonyms> (861)
N/A

>  <Target> (861)
Sodium Channel

>  <Form> (861)
hydrochloride

>  <CAS> (861)
22616

>  <URL> (861)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/10092410252D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    6.0237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    5.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    7.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    5.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    7.0137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (862)
862

>  <Formula> (862)
C21H27NO4S

>  <MolWeight> (862)
389.50838

>  <Cat> (862)
S4034

>  <Name> (862)
Diphemanil Methylsulfate

>  <Synonyms> (862)
N/A

>  <Target> (862)
AChR

>  <Form> (862)
Methylsulfate

>  <CAS> (862)
62-97-5

>  <URL> (862)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Doxapram HCl.cdx
csChFnd80/10092410252D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533    4.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    7.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114    7.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    7.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.5313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 28 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (863)
863

>  <Formula> (863)
C24H33ClN2O3

>  <MolWeight> (863)
432.98342

>  <Cat> (863)
S4037

>  <Name> (863)
Doxapram HCl

>  <Synonyms> (863)
N/A

>  <Target> (863)
Potassium Channel

>  <Form> (863)
HCl

>  <CAS> (863)
7081-53-0

>  <URL> (863)
http://www.selleckchem.com/products/doxapram-hcl.html

$$$$
Desvenlafaxine.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.7796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1567    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    4.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (864)
864

>  <Formula> (864)
C16H25NO2

>  <MolWeight> (864)
263.3752

>  <Cat> (864)
S4113

>  <Name> (864)
Desvenlafaxine

>  <Synonyms> (864)
O-desmethylvenlafaxine

>  <Target> (864)
5-HT Receptor

>  <Form> (864)
Free Base

>  <CAS> (864)
93413-62-8

>  <URL> (864)
http://www.selleckchem.com/products/desvenlafaxine.html

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/10092410252D

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.5655    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    6.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    6.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458    8.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    9.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    8.2850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1718    6.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    9.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    7.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   10.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   11.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    9.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    8.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    6.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
M  END
>  <Mol_ID> (865)
865

>  <Formula> (865)
C20H31NO6

>  <MolWeight> (865)
381.46324

>  <Cat> (865)
S4112

>  <Name> (865)
Desvenlafaxine Succinate

>  <Synonyms> (865)
N/A

>  <Target> (865)
5-HT Receptor

>  <Form> (865)
Succinate

>  <CAS> (865)
386750-22-7

>  <URL> (865)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

$$$$
Dicloxacillin sodium.cdx
csChFnd80/10092410252D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4364    5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    7.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    5.1287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    1.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    4.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5465    1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    3.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    3.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0578    4.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3555    5.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    5.1404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6334    6.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4509    4.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    5.0816    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  1  0  0  0
 19 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 28  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (866)
866

>  <Formula> (866)
C19H18Cl2N3NaO6S

>  <MolWeight> (866)
510.32349

>  <Cat> (866)
S4111

>  <Name> (866)
Dicloxacillin Sodium

>  <Synonyms> (866)
Diclocil

>  <Target> (866)
Antifection

>  <Form> (866)
Sodium Salt

>  <CAS> (866)
13412-64-1

>  <URL> (866)
http://www.selleckchem.com/products/dicloxacillin-sodium.html

$$$$
Estradiol benzoate.cdx
csChFnd80/10092410252D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (867)
867

>  <Formula> (867)
C25H28O3

>  <MolWeight> (867)
376.48802

>  <Cat> (867)
S4110

>  <Name> (867)
Estradiol Benzoate

>  <Synonyms> (867)
N/A

>  <Target> (867)
Estrogen/progestogen Receptor

>  <Form> (867)
Free Base

>  <CAS> (867)
50-50-0

>  <URL> (867)
http://www.selleckchem.com/products/estradiol-benzoate.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (868)
868

>  <Formula> (868)
C7H6NNaO3

>  <MolWeight> (868)
175.11721

>  <Cat> (868)
S4073

>  <Name> (868)
Sodium 4-Aminosalicylate

>  <Synonyms> (868)
N/A

>  <Target> (868)
NF-¦ÊB

>  <Form> (868)
Sodium Salt

>  <CAS> (868)
133-10-8

>  <URL> (868)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (869)
869

>  <Formula> (869)
C16H14N2O3S

>  <MolWeight> (869)
314.35896

>  <Cat> (869)
S4049

>  <Name> (869)
Valdecoxib

>  <Synonyms> (869)
SC-65872, YM-974

>  <Target> (869)
COX

>  <Form> (869)
Free Base

>  <CAS> (869)
181695-72-7

>  <URL> (869)
http://www.selleckchem.com/products/valdecoxib.html

$$$$
Bisacodyl.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    6.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    6.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  8  1  0  0  0  0
M  END
>  <Mol_ID> (870)
870

>  <Formula> (870)
C22H19NO4

>  <MolWeight> (870)
361.39056

>  <Cat> (870)
S4047

>  <Name> (870)
Bisacodyl

>  <Synonyms> (870)
N/A

>  <Target> (870)
Others

>  <Form> (870)
Free Base

>  <CAS> (870)
30652-11-0

>  <URL> (870)
http://www.selleckchem.com/products/bisacodyl.html

$$$$
Carbimazole.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5661    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    2.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (871)
871

>  <Formula> (871)
C7H10N2O2S

>  <MolWeight> (871)
186.2315

>  <Cat> (871)
S4048

>  <Name> (871)
Carbimazole

>  <Synonyms> (871)
N/A

>  <Target> (871)
Others

>  <Form> (871)
Free Base

>  <CAS> (871)
22232-54-8

>  <URL> (871)
http://www.selleckchem.com/products/carbimazole.html

$$$$
Decamethonium bromide.cdx
csChFnd80/10092410252D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4259    0.2090    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (872)
872

>  <Formula> (872)
C16H38Br2N2

>  <MolWeight> (872)
418.29432

>  <Cat> (872)
S4072

>  <Name> (872)
Decamethonium Bromide

>  <Synonyms> (872)
Syncurine

>  <Target> (872)
AChR

>  <Form> (872)
Bromide

>  <CAS> (872)
541-22-0

>  <URL> (872)
http://www.selleckchem.com/products/decamethonium-bromide.html

$$$$
Estradiol cypionate.cdx
csChFnd80/10092410252D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (873)
873

>  <Formula> (873)
C26H36O3

>  <MolWeight> (873)
396.56224

>  <Cat> (873)
S4046

>  <Name> (873)
Estradiol Cypionate

>  <Synonyms> (873)
N/A

>  <Target> (873)
Estrogen/progestogen Receptor

>  <Form> (873)
Free Base

>  <CAS> (873)
313-06-4

>  <URL> (873)
http://www.selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (874)
874

>  <Formula> (874)
C17H17ClO6

>  <MolWeight> (874)
352.76628

>  <Cat> (874)
S4071

>  <Name> (874)
Griseofulvin

>  <Synonyms> (874)
N/A

>  <Target> (874)
Microtubule Associated

>  <Form> (874)
Free Base

>  <CAS> (874)
126-07-8

>  <URL> (874)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
Guanidine HCl.cdx
csChFnd80/10092410252D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (875)
875

>  <Formula> (875)
CH6ClN3

>  <MolWeight> (875)
95.53144

>  <Cat> (875)
S4070

>  <Name> (875)
Guanidine (Aminoformamidine) HCl

>  <Synonyms> (875)
N/A

>  <Target> (875)
Others

>  <Form> (875)
Hydrochloride

>  <CAS> (875)
18264

>  <URL> (875)
http://www.selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
Mefenamic acid.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (876)
876

>  <Formula> (876)
C15H15NO2

>  <MolWeight> (876)
241.2851

>  <Cat> (876)
S4078

>  <Name> (876)
Mefenamic Acid

>  <Synonyms> (876)
N/A

>  <Target> (876)
COX

>  <Form> (876)
Free Base

>  <CAS> (876)
61-68-7

>  <URL> (876)
http://www.selleckchem.com/products/mefenamic-acid.html

$$$$
Mequinol.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (877)
877

>  <Formula> (877)
C7H8O2

>  <MolWeight> (877)
124.13722

>  <Cat> (877)
S4077

>  <Name> (877)
Mequinol

>  <Synonyms> (877)
N/A

>  <Target> (877)
Others

>  <Form> (877)
Free Base

>  <CAS> (877)
150-76-5

>  <URL> (877)
http://www.selleckchem.com/products/mequinol.html

$$$$
Pirarubicin.cdx
csChFnd80/10092410252D

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 30 25  1  0  0  0  0
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 31 32  2  0  0  0  0
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 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
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 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (878)
878

>  <Formula> (878)
C32H37NO12

>  <MolWeight> (878)
627.63568

>  <Cat> (878)
S1393

>  <Name> (878)
Pirarubicin

>  <Synonyms> (878)
N/A

>  <Target> (878)
Topoisomerase

>  <Form> (878)
Free Base

>  <CAS> (878)
72496-41-4

>  <URL> (878)
http://www.selleckchem.com/products/Pirarubicin.html

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/10092410252D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.7965    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (879)
879

>  <Formula> (879)
C14H25ClN6O5

>  <MolWeight> (879)
392.8385

>  <Cat> (879)
S4050

>  <Name> (879)
Valganciclovir Hydrochloride

>  <Synonyms> (879)
N/A

>  <Target> (879)
Antifection

>  <Form> (879)
Hydrochloride

>  <CAS> (879)
175865-59-5

>  <URL> (879)
http://www.selleckchem.com/products/valganciclovir-hcl.html

$$$$
Guanabenz acetate.cdx
csChFnd80/10092410252D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (880)
880

>  <Formula> (880)
C10H12Cl2N4O2

>  <MolWeight> (880)
291.13388

>  <Cat> (880)
S4065

>  <Name> (880)
Guanabenz (WY-8678) Acetate

>  <Synonyms> (880)
N/A

>  <Target> (880)
Adrenergic Receptor

>  <Form> (880)
Acetate

>  <CAS> (880)
23256-50-0

>  <URL> (880)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
tinidazole.cdx
csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2619    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (881)
881

>  <Formula> (881)
C8H13N3O4S

>  <MolWeight> (881)
247.27152

>  <Cat> (881)
S4068

>  <Name> (881)
Tinidazole

>  <Synonyms> (881)
N/A

>  <Target> (881)
Antifection

>  <Form> (881)
Free Base

>  <CAS> (881)
19387-91-8

>  <URL> (881)
http://www.selleckchem.com/products/tinidazole.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/10092410252D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10 11  1  0  0  0  0
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  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (882)
882

>  <Formula> (882)
C8H9N2NaO3S

>  <MolWeight> (882)
236.22343

>  <Cat> (882)
S4081

>  <Name> (882)
Sulfacetamide Sodium

>  <Synonyms> (882)
N/A

>  <Target> (882)
Autophagy

>  <Form> (882)
Sodium Salt

>  <CAS> (882)
127-56-0

>  <URL> (882)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

$$$$
Ticagrelor.cdx
csChFnd80/10092410252D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.4255    7.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    7.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    5.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5112    6.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    5.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9582   10.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5603    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    8.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    3.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707   10.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   10.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    3.6967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2457   12.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   10.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222    8.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  1  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
  9  7  2  0  0  0  0
 14  8  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  1  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 18  1  6  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 12 26  1  6  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 17 27  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 29  1  1  0  0  0
 21 20  1  0  0  0  0
 28 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 30 22  1  0  0  0  0
 25 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (883)
883

>  <Formula> (883)
C23H28F2N6O4S

>  <MolWeight> (883)
522.5680264

>  <Cat> (883)
S4079

>  <Name> (883)
Ticagrelor

>  <Synonyms> (883)
AZD6140

>  <Target> (883)
P2 Receptor

>  <Form> (883)
Free Base

>  <CAS> (883)
274693-27-5

>  <URL> (883)
http://www.selleckchem.com/products/ticagrelor.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (884)
884

>  <Formula> (884)
C12H11N7

>  <MolWeight> (884)
253.26264

>  <Cat> (884)
S4080

>  <Name> (884)
Triamterene

>  <Synonyms> (884)
N/A

>  <Target> (884)
Sodium Channel

>  <Form> (884)
Free Base

>  <CAS> (884)
396-01-0

>  <URL> (884)
http://www.selleckchem.com/products/triamterene.html

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/10092410252D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4461    2.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6800    2.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    4.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7710    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (885)
885

>  <Formula> (885)
C10H26Cl2N2O2

>  <MolWeight> (885)
277.23164

>  <Cat> (885)
S4004

>  <Name> (885)
Ethambutol HCl

>  <Synonyms> (885)
N/A

>  <Target> (885)
Antifection

>  <Form> (885)
Dihydrochloride

>  <CAS> (885)
1070-11-7

>  <URL> (885)
http://www.selleckchem.com/products/ethambutol-hcl.html

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7009    5.9029    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3028    2.5486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3028    5.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1668    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    1.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7039    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  6  0  0  0
  9 13  1  6  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
>  <Mol_ID> (886)
886

>  <Formula> (886)
C17H24BrNO3

>  <MolWeight> (886)
370.28136

>  <Cat> (886)
S4024

>  <Name> (886)
Homatropine Methylbromide

>  <Synonyms> (886)
N/A

>  <Target> (886)
AChR

>  <Form> (886)
quaternary-N bromide salt

>  <CAS> (886)
80-49-9

>  <URL> (886)
http://www.selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7119    3.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3224    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2961    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1326    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    6.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    2.3004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1326    4.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    7.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927    4.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    5.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (887)
887

>  <Formula> (887)
C16H22BrNO3

>  <MolWeight> (887)
356.25478

>  <Cat> (887)
S4025

>  <Name> (887)
Homatropine Bromide

>  <Synonyms> (887)
N/A

>  <Target> (887)
AChR

>  <Form> (887)
quaternary-N bromide salt

>  <CAS> (887)
51-56-9

>  <URL> (887)
http://www.selleckchem.com/products/homatropine-bromide.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/10092410252D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534    7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    7.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9688    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1795    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (888)
888

>  <Formula> (888)
C21H29Cl3N2O2

>  <MolWeight> (888)
447.82616

>  <Cat> (888)
S4026

>  <Name> (888)
Hydroxyzine 2HCl

>  <Synonyms> (888)
N/A

>  <Target> (888)
Histamine Receptor

>  <Form> (888)
dihydrochloride

>  <CAS> (888)
2192-20-3

>  <URL> (888)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Aclidinium bromide.cdx
csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    5.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9553    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    5.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    8.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2198    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    9.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    9.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    5.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3 10  1  0  0  0  0
 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  8  4  1  0  0  0  0
 13  4  2  0  0  0  0
  9  5  1  0  0  0  0
 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 12 34  1  6  0  0  0
 20 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 19 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 27 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (889)
889

>  <Formula> (889)
C26H30BrNO4S2

>  <MolWeight> (889)
564.5547

>  <Cat> (889)
S4031

>  <Name> (889)
Aclidinium Bromide

>  <Synonyms> (889)
N/A

>  <Target> (889)
AChR

>  <Form> (889)
quaternary-N bromide salt

>  <CAS> (889)
320345-99-1

>  <URL> (889)
http://www.selleckchem.com/products/aclidinium-bromide.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/10092410252D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (890)
890

>  <Formula> (890)
C5H11Cl2N3

>  <MolWeight> (890)
184.06694

>  <Cat> (890)
S4118

>  <Name> (890)
Histamine 2HCl

>  <Synonyms> (890)
N/A

>  <Target> (890)
Histamine Receptor

>  <Form> (890)
Dihydrochloride

>  <CAS> (890)
56-92-8

>  <URL> (890)
https://www.selleckchem.com/products/histamine-2hcl.html

$$$$
Levodropropizine.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (891)
891

>  <Formula> (891)
C13H20N2O2

>  <MolWeight> (891)
236.3101

>  <Cat> (891)
S4131

>  <Name> (891)
Levodropropizine

>  <Synonyms> (891)
N/A

>  <Target> (891)
Histamine Receptor

>  <Form> (891)
Free Base

>  <CAS> (891)
99291-25-5

>  <URL> (891)
https://www.selleckchem.com/products/levodropropizine.html

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/10092410252D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (892)
892

>  <Formula> (892)
C18H28FN3O8S

>  <MolWeight> (892)
465.4936232

>  <Cat> (892)
S4119

>  <Name> (892)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (892)
N/A

>  <Target> (892)
Topoisomerase

>  <Form> (892)
Mesylate

>  <CAS> (892)
149676-40-4

>  <URL> (892)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (893)
893

>  <Formula> (893)
C10H11NaO2

>  <MolWeight> (893)
186.18291

>  <Cat> (893)
S4125

>  <Name> (893)
Sodium Phenylbutyrate

>  <Synonyms> (893)
N/A

>  <Target> (893)
HDAC

>  <Form> (893)
Sodium Salt

>  <CAS> (893)
1716-12-7

>  <URL> (893)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Sulconazle Nitrate.cdx
csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2085    9.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.8297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (894)
894

>  <Formula> (894)
C18H16Cl3N3O3S

>  <MolWeight> (894)
460.76194

>  <Cat> (894)
S4120

>  <Name> (894)
Sulconazole Nitrate

>  <Synonyms> (894)
N/A

>  <Target> (894)
Antifection

>  <Form> (894)
Nitrate

>  <CAS> (894)
82382-23-8

>  <URL> (894)
https://www.selleckchem.com/products/sulconazole-nitrate.html

$$$$
Tilmicosin.cdx
csChFnd80/10092410252D

 61 64  0  0  0  0  0  0  0  0999 V2000
    7.6764    4.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1398    6.3078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7743    3.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154    5.1566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5375    6.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0341    7.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    3.8577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4577    3.7177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5120    6.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    7.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    8.5476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2189    2.5432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1377    4.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8888    4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    7.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0577    9.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    9.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    1.8044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5175    1.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    3.8966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4254    5.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    8.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110    9.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932   10.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.4966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2832    3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4442    4.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1065    6.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    8.5476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7423    6.3078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2042    8.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598    1.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4242    5.9655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8867    7.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    5.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2854    8.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1598    7.2878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4198    4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610    7.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054   10.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6031    8.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9021    3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3998    8.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8431    7.3655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1808    7.3655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2598    6.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7564    6.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0362    8.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8431    5.1566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3208    5.1566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1953    5.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2341    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6566    3.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7953    3.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5997    3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  1  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
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 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
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 28 36  1  0  0  0  0
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 30 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
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 38 43  1  0  0  0  0
 38 44  1  1  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  6  0  0  0
 43 45  1  0  0  0  0
 44 48  1  0  0  0  0
 47 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  6  0  0  0
 54 58  1  0  0  0  0
 55 59  1  1  0  0  0
 55 56  1  0  0  0  0
 56 60  1  6  0  0  0
 57 61  1  0  0  0  0
M  END
>  <Mol_ID> (895)
895

>  <Formula> (895)
C46H80N2O13

>  <MolWeight> (895)
869.133

>  <Cat> (895)
S4122

>  <Name> (895)
Tilmicosin

>  <Synonyms> (895)
N/A

>  <Target> (895)
Antifection

>  <Form> (895)
Free Base

>  <CAS> (895)
108050-54-0

>  <URL> (895)
https://www.selleckchem.com/products/tilmicosin.html

$$$$
Timolol Maleate.cdx
csChFnd80/10092410252D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    4.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    3.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7029    5.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    5.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    4.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5594    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    8.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   10.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 23  2  0  0  0  0
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M  END
>  <Mol_ID> (896)
896

>  <Formula> (896)
C17H28N4O7S

>  <MolWeight> (896)
432.49182

>  <Cat> (896)
S4123

>  <Name> (896)
Timolol Maleate

>  <Synonyms> (896)
N/A

>  <Target> (896)
Adrenergic Receptor

>  <Form> (896)
Maleate

>  <CAS> (896)
26921-17-5

>  <URL> (896)
https://www.selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4321    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0045    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (897)
897

>  <Formula> (897)
C10H13ClN2

>  <MolWeight> (897)
196.67662

>  <Cat> (897)
S4124

>  <Name> (897)
Tolazoline HCl

>  <Synonyms> (897)
N/A

>  <Target> (897)
Adrenergic Receptor

>  <Form> (897)
Hydrochloride

>  <CAS> (897)
59-97-2

>  <URL> (897)
https://www.selleckchem.com/products/tolazoline-hcl.html

$$$$
Troxipide.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8268    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
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  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (898)
898

>  <Formula> (898)
C15H22N2O4

>  <MolWeight> (898)
294.34618

>  <Cat> (898)
S4128

>  <Name> (898)
Troxipide

>  <Synonyms> (898)
N/A

>  <Target> (898)
Others

>  <Form> (898)
Free Base

>  <CAS> (898)
30751-05-4

>  <URL> (898)
https://www.selleckchem.com/products/troxipide.html

$$$$
Ampicillin trihydrate.cdx
csChFnd80/10092410252D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.9724    3.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077    0.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349    4.2568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8539    5.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5469    4.8431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205    6.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0239    6.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326    3.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282    4.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8257    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8014    5.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6556    0.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  7 15  1  6  0  0  0
 11  9  1  1  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  6  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (899)
899

>  <Formula> (899)
C16H25N3O7S

>  <MolWeight> (899)
403.4506

>  <Cat> (899)
S4148

>  <Name> (899)
Ampicillin Trihydrate

>  <Synonyms> (899)
N/A

>  <Target> (899)
Antifection

>  <Form> (899)
Free Base

>  <CAS> (899)
7177-48-2 

>  <URL> (899)
http://www.selleckchem.com/products/ampicillin-trihydrate.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/10092410252D

 54 54  0  0  0  0  0  0  0  0999 V2000
   13.1061    7.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1693    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2114    6.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   13.3924   10.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.5598   12.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 30 27  1  6  0  0  0
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 39 40  1  0  0  0  0
 10 41  1  1  0  0  0
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 43 44  1  0  0  0  0
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M  END
>  <Mol_ID> (900)
900

>  <Formula> (900)
C38H76N2O14

>  <MolWeight> (900)
785.01504

>  <Cat> (900)
S4147

>  <Name> (900)
Azithromycin Dihydrate

>  <Synonyms> (900)
N/A

>  <Target> (900)
Antifection

>  <Form> (900)
Free Base

>  <CAS> (900)
117772-70-0

>  <URL> (900)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Cyclizine 2HCl.cdx
csChFnd80/10092410252D

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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    4.8781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6492    3.4927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
>  <Mol_ID> (901)
901

>  <Formula> (901)
C18H24Cl2N2

>  <MolWeight> (901)
339.30256

>  <Cat> (901)
S4139

>  <Name> (901)
Cyclizine 2HCl

>  <Synonyms> (901)
N/A

>  <Target> (901)
Histamine Receptor

>  <Form> (901)
Hydrochloride

>  <CAS> (901)
5897-18-7

>  <URL> (901)
http://www.selleckchem.com/products/cyclizine-2hcl.html

$$$$
Dinitolmide.cdx
csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (902)
902

>  <Formula> (902)
C8H7N3O5

>  <MolWeight> (902)
225.15828

>  <Cat> (902)
S4141

>  <Name> (902)
Dinitolmide (Zoalene)

>  <Synonyms> (902)
N/A

>  <Target> (902)
Antifection

>  <Form> (902)
Free Base

>  <CAS> (902)
148-01-6

>  <URL> (902)
http://www.selleckchem.com/products/dinitolmide-zoalene.html

$$$$
1-Hexadecanol.cdx
csChFnd80/10092410252D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (903)
903

>  <Formula> (903)
C16H34O

>  <MolWeight> (903)
242.44056

>  <Cat> (903)
S4173

>  <Name> (903)
1-Hexadecanol

>  <Target> (903)
Others

>  <Form> (903)
Free Base

>  <CAS> (903)
36653-82-4

>  <URL> (903)
http://www.selleckchem.com/products/1-hexadecanol.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/10092410252D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    5.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7434    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.5989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (904)
904

>  <Formula> (904)
C15H14NNaO4

>  <MolWeight> (904)
295.26573

>  <Cat> (904)
S4149

>  <Name> (904)
Amfenac Sodium (monohydrate)

>  <Synonyms> (904)
N/A

>  <Target> (904)
COX

>  <Form> (904)
Free Base

>  <CAS> (904)
61618-27-7

>  <URL> (904)
http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    9.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    8.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   10.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.2864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (905)
905

>  <Formula> (905)
C19H24ClN3O

>  <MolWeight> (905)
345.86636

>  <Cat> (905)
S4165

>  <Name> (905)
Benzydamine Hydrochloride

>  <Synonyms> (905)
N/A

>  <Target> (905)
Immunology & Inflammation related

>  <Form> (905)
Hydrochloride

>  <CAS> (905)
132-69-4

>  <URL> (905)
http://www.selleckchem.com/products/benzydamine-hcl.html

$$$$
Betamipron.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4333    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5118    4.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (906)
906

>  <Formula> (906)
C10H11NO3

>  <MolWeight> (906)
193.19924

>  <Cat> (906)
S4191

>  <Name> (906)
Betamipron

>  <Synonyms> (906)
N/A

>  <Target> (906)
Antifection

>  <Form> (906)
Free Base

>  <CAS> (906)
3440-28-6

>  <URL> (906)
http://www.selleckchem.com/products/betamipron.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  4  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (907)
907

>  <Formula> (907)
C15H12ClNO2

>  <MolWeight> (907)
273.71428

>  <Cat> (907)
S4136

>  <Name> (907)
Carprofen

>  <Synonyms> (907)
N/A

>  <Target> (907)
COX

>  <Form> (907)
Free Base

>  <CAS> (907)
53716-49-7

>  <URL> (907)
http://www.selleckchem.com/products/carprofen.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/10092410252D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.1464    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (908)
908

>  <Formula> (908)
C21H38ClN

>  <MolWeight> (908)
339.98612

>  <Cat> (908)
S4172

>  <Name> (908)
Cetylpyridinium Chloride

>  <Synonyms> (908)
N/A

>  <Target> (908)
Antifection

>  <Form> (908)
Chloride

>  <CAS> (908)
123-03-5

>  <URL> (908)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorpropamide.cdx
csChFnd80/10092410252D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    0.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (909)
909

>  <Formula> (909)
C10H13ClN2O3S

>  <MolWeight> (909)
276.73982

>  <Cat> (909)
S4166

>  <Name> (909)
Chlorpropamide

>  <Synonyms> (909)
N/A

>  <Target> (909)
Others

>  <Form> (909)
Free Base

>  <CAS> (909)
94-20-2

>  <URL> (909)
http://www.selleckchem.com/products/chlorpropamide.html

$$$$
Chlorquinaldol.cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (910)
910

>  <Formula> (910)
C10H7Cl2NO

>  <MolWeight> (910)
228.07468

>  <Cat> (910)
S4192

>  <Name> (910)
Chlorquinaldol

>  <Synonyms> (910)
N/A

>  <Target> (910)
Antifection

>  <Form> (910)
Free Base

>  <CAS> (910)
72-80-0

>  <URL> (910)
http://www.selleckchem.com/products/chlorquinaldol.html

$$$$
Chlorzoxazone.cdx
csChFnd80/10092410252D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (911)
911

>  <Formula> (911)
C7H4ClNO2

>  <MolWeight> (911)
169.56516

>  <Cat> (911)
S4155

>  <Name> (911)
Chlorzoxazone

>  <Synonyms> (911)
N/A

>  <Target> (911)
P450 (e.g. CYP17)

>  <Form> (911)
Free Base

>  <CAS> (911)
95-25-0

>  <URL> (911)
http://www.selleckchem.com/products/chlorzoxazone.html

$$$$
Choline Chloride.cdx
csChFnd80/10092410252D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.7853    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (912)
912

>  <Formula> (912)
C5H14ClNO

>  <MolWeight> (912)
139.62376

>  <Cat> (912)
S4171

>  <Name> (912)
Choline Chloride

>  <Synonyms> (912)
N/A

>  <Target> (912)
AChR

>  <Form> (912)
Chloride

>  <CAS> (912)
67-48-1

>  <URL> (912)
http://www.selleckchem.com/products/choline-chloride.html

$$$$
Cinchophen.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (913)
913

>  <Formula> (913)
C16H11NO2

>  <MolWeight> (913)
249.26404

>  <Cat> (913)
S4190

>  <Name> (913)
Cinchophen

>  <Synonyms> (913)
N/A

>  <Target> (913)
Others

>  <Form> (913)
Free Base

>  <CAS> (913)
132-60-5

>  <URL> (913)
http://www.selleckchem.com/products/cinchophen.html

$$$$
Climbazole.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.3106    3.6339    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7099    3.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240    4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    4.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (914)
914

>  <Formula> (914)
C15H17ClN2O2

>  <MolWeight> (914)
292.76068

>  <Cat> (914)
S4178

>  <Name> (914)
Climbazole

>  <Synonyms> (914)
N/A

>  <Target> (914)
Antifection

>  <Form> (914)
Free Base

>  <CAS> (914)
38083-17-9

>  <URL> (914)
http://www.selleckchem.com/products/climbazole.html

$$$$
Clofazimine.cdx
csChFnd80/10092410252D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (915)
915

>  <Formula> (915)
C27H22Cl2N4

>  <MolWeight> (915)
473.39638

>  <Cat> (915)
S4107

>  <Name> (915)
Clofazimine

>  <Synonyms> (915)
N/A

>  <Target> (915)
Phospholipase (e.g. PLA)

>  <Form> (915)
Free Base

>  <CAS> (915)
2030-63-9

>  <URL> (915)
http://www.selleckchem.com/products/clofazimine.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/10092410252D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    5.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (916)
916

>  <Formula> (916)
C11H17Cl2NO

>  <MolWeight> (916)
250.16478

>  <Cat> (916)
S4135

>  <Name> (916)
Clorprenaline HCL

>  <Synonyms> (916)
N/A

>  <Target> (916)
Adrenergic Receptor

>  <Form> (916)
Hydrochloride

>  <CAS> (916)
6933-90-0

>  <URL> (916)
http://www.selleckchem.com/products/clorprenaline-hcl.html

$$$$
Coumarin.cdx
csChFnd80/10092410252D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (917)
917

>  <Formula> (917)
C9H6O2

>  <MolWeight> (917)
146.14274

>  <Cat> (917)
S4170

>  <Name> (917)
Coumarin

>  <Synonyms> (917)
N/A

>  <Target> (917)
PARP

>  <Form> (917)
Free Base

>  <CAS> (917)
91-64-5

>  <URL> (917)
http://www.selleckchem.com/products/coumarin.html

$$$$
Cyclandelate.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1103    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
M  END
>  <Mol_ID> (918)
918

>  <Formula> (918)
C17H24O3

>  <MolWeight> (918)
276.37066

>  <Cat> (918)
S4189

>  <Name> (918)
Cyclandelate

>  <Target> (918)
Others

>  <Form> (918)
Free Base

>  <CAS> (918)
456-59-7

>  <URL> (918)
http://www.selleckchem.com/products/cyclandelate.html

$$$$
Cyromazine.cdx
csChFnd80/10092410252D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.3958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (919)
919

>  <Formula> (919)
C6H10N6

>  <MolWeight> (919)
166.1838

>  <Cat> (919)
S4167

>  <Name> (919)
Cyromazine

>  <Synonyms> (919)
N/A

>  <Target> (919)
Antifection

>  <Form> (919)
Free base

>  <CAS> (919)
66215-27-8

>  <URL> (919)
http://www.selleckchem.com/products/cyromazine.html

$$$$
Dexlansoprazole.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8323    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4649    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    2.1000    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   10.8814    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    2.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0285    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15  8  1  6  0  0  0
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 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (920)
920

>  <Formula> (920)
C16H14F3N3O2S

>  <MolWeight> (920)
369.3614696

>  <Cat> (920)
S4099

>  <Name> (920)
Dexlansoprazole

>  <Synonyms> (920)
N/A

>  <Target> (920)
Proton Pump

>  <Form> (920)
Free Base

>  <CAS> (920)
138530-94-6

>  <URL> (920)
http://www.selleckchem.com/products/dexlansoprazole.html

$$$$
Doxofylline.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    6.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
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  2 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (921)
921

>  <Formula> (921)
C11H14N4O4

>  <MolWeight> (921)
266.25326

>  <Cat> (921)
S4164

>  <Name> (921)
Doxofylline

>  <Synonyms> (921)
N/A

>  <Target> (921)
PDE

>  <Form> (921)
Free Base

>  <CAS> (921)
69975-86-6

>  <URL> (921)
http://www.selleckchem.com/products/doxofylline.html

$$$$
Dropropizine.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (922)
922

>  <Formula> (922)
C13H20N2O2

>  <MolWeight> (922)
236.3101

>  <Cat> (922)
S4138

>  <Name> (922)
Dropropizine

>  <Synonyms> (922)
N/A

>  <Target> (922)
Others

>  <Form> (922)
Free Base

>  <CAS> (922)
17692-31-8

>  <URL> (922)
http://www.selleckchem.com/products/dropropizine.html

$$$$
Ethamsylate.cdx
csChFnd80/10092410252D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    5.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (923)
923

>  <Formula> (923)
C10H17NO5S

>  <MolWeight> (923)
263.31068

>  <Cat> (923)
S4152

>  <Name> (923)
Ethamsylate

>  <Synonyms> (923)
N/A

>  <Target> (923)
Immunology & Inflammation related

>  <Form> (923)
Diethylamine

>  <CAS> (923)
2624-44-4

>  <URL> (923)
http://www.selleckchem.com/products/ethamsylate.html

$$$$
Mezlocillin sodium.cdx
csChFnd80/10092410252D

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.5580    8.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    6.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    8.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    9.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    6.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    9.0725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    5.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    4.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    5.7786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    7.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   10.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    4.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4499    4.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    3.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1472    3.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5505    3.3618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5449    2.3764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5356    3.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398    5.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846    1.1268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5618    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7819    2.7941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4148    1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9934    3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6715    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9598    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2048    2.7941    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9934    4.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1729    3.1432    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 24 23  1  1  0  0  0
 25 32  1  6  0  0  0
 31 33  1  6  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (924)
924

>  <Formula> (924)
C21H24N5NaO8S2

>  <MolWeight> (924)
561.56373

>  <Cat> (924)
S4179

>  <Name> (924)
Mezlocillin Sodium

>  <Synonyms> (924)
N/A

>  <Target> (924)
Antifection

>  <Form> (924)
Sodium Salt

>  <CAS> (924)
42057-22-7

>  <URL> (924)
http://www.selleckchem.com/products/mezlocillin-sodium.html

$$$$
nifuroxazide.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (925)
925

>  <Formula> (925)
C12H9N3O5

>  <MolWeight> (925)
275.21696

>  <Cat> (925)
S4182

>  <Name> (925)
Nifuroxazide

>  <Synonyms> (925)
N/A

>  <Target> (925)
STAT

>  <Form> (925)
Free Base

>  <CAS> (925)
965-52-6

>  <URL> (925)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
Penciclovir.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2151    7.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    5.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    7.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    7.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    5.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942    6.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    7.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    9.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    3.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (926)
926

>  <Formula> (926)
C10H15N5O3

>  <MolWeight> (926)
253.2578

>  <Cat> (926)
S4184

>  <Name> (926)
Penciclovir

>  <Synonyms> (926)
N/A

>  <Target> (926)
Antifection

>  <Form> (926)
Free Base

>  <CAS> (926)
39809-25-1

>  <URL> (926)
http://www.selleckchem.com/products/penciclovir.html

$$$$
penfluridol.cdx
csChFnd80/10092410252D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2106    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2540    8.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4256    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5449    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387    4.8794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 13 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (927)
927

>  <Formula> (927)
C28H27ClF5NO

>  <MolWeight> (927)
523.965096

>  <Cat> (927)
S4151

>  <Name> (927)
Penfluridol

>  <Synonyms> (927)
TLP-607

>  <Target> (927)
Dopamine Receptor

>  <Form> (927)
Free Base

>  <CAS> (927)
26864-56-2

>  <URL> (927)
http://www.selleckchem.com/products/penfluridol.html

$$$$
Salicylanilide.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (928)
928

>  <Formula> (928)
C13H11NO2

>  <MolWeight> (928)
213.23194

>  <Cat> (928)
S4187

>  <Name> (928)
Salicylanilide

>  <Synonyms> (928)
N/A

>  <Target> (928)
Reverse Transcriptase

>  <Form> (928)
Free Base

>  <CAS> (928)
87-17-2

>  <URL> (928)
http://www.selleckchem.com/products/salicylanilide.html

$$$$
Sasapyrine.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 18  2  0  0  0  0
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  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (929)
929

>  <Formula> (929)
C14H10O5

>  <MolWeight> (929)
258.2262

>  <Cat> (929)
S4188

>  <Name> (929)
Sasapyrine

>  <Synonyms> (929)
N/A

>  <Target> (929)
COX

>  <Form> (929)
Free Base

>  <CAS> (929)
552-94-3

>  <URL> (929)
http://www.selleckchem.com/products/sasapyrine.html

$$$$
Sulfaguanidine.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4000    4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (930)
930

>  <Formula> (930)
C7H10N4O2S

>  <MolWeight> (930)
214.2449

>  <Cat> (930)
S4175

>  <Name> (930)
Sulfaguanidine

>  <Synonyms> (930)
N/A

>  <Target> (930)
Antifection

>  <Form> (930)
Free Base

>  <CAS> (930)
57-67-0

>  <URL> (930)
http://www.selleckchem.com/products/sulfaguanidine.html

$$$$
tiratricol.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1927    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (931)
931

>  <Formula> (931)
C14H9I3O4

>  <MolWeight> (931)
621.93227

>  <Cat> (931)
S4185

>  <Name> (931)
Tiratricol

>  <Synonyms> (931)
N/A

>  <Target> (931)
Others

>  <Form> (931)
Free Base

>  <CAS> (931)
51-24-1

>  <URL> (931)
http://www.selleckchem.com/products/tiratricol.html

$$$$
triclabendazole.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    2.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
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 12 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (932)
932

>  <Formula> (932)
C14H9Cl3N2OS

>  <MolWeight> (932)
359.65806

>  <Cat> (932)
S4114

>  <Name> (932)
Triclabendazole

>  <Synonyms> (932)
N/A

>  <Target> (932)
Microtubule Associated

>  <Form> (932)
Free Base

>  <CAS> (932)
68786-66-3

>  <URL> (932)
http://www.selleckchem.com/products/triclabendazole.html

$$$$
Trometamol.cdx
csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (933)
933

>  <Formula> (933)
C4H11NO3

>  <MolWeight> (933)
121.13504

>  <Cat> (933)
S4176

>  <Name> (933)
Trometamol

>  <Synonyms> (933)
N/A

>  <Target> (933)
COX

>  <Form> (933)
Free Base

>  <CAS> (933)
77-86-1

>  <URL> (933)
http://www.selleckchem.com/products/trometamol.html

$$$$
Uracil.cdx
csChFnd80/10092410252D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (934)
934

>  <Formula> (934)
C4H4N2O2

>  <MolWeight> (934)
112.08676

>  <Cat> (934)
S4177

>  <Name> (934)
Uracil

>  <Synonyms> (934)
N/A

>  <Target> (934)
Others

>  <Form> (934)
Free Base

>  <CAS> (934)
66-22-8

>  <URL> (934)
http://www.selleckchem.com/products/uracil.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/10092410252D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1182    4.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9724    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (935)
935

>  <Formula> (935)
C15H27N3O9P2

>  <MolWeight> (935)
455.337102

>  <Cat> (935)
S4237

>  <Name> (935)
Primaquine Diphosphate

>  <Synonyms> (935)
N/A

>  <Target> (935)
Antifection

>  <Form> (935)
Diphosphate

>  <CAS> (935)
63-45-6

>  <URL> (935)
http://www.selleckchem.com/products/primaquine-diphosphate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (936)
936

>  <Formula> (936)
C16H19N3O4S

>  <MolWeight> (936)
349.40476

>  <Cat> (936)
S2693

>  <Name> (936)
Resminostat (RAS2410)

>  <Synonyms> (936)
4SC-201, BYK408740

>  <Target> (936)
HDAC

>  <Form> (936)
Free Base

>  <CAS> (936)
864814-88-0

>  <URL> (936)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Bemegride.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (937)
937

>  <Formula> (937)
C8H13NO2

>  <MolWeight> (937)
155.19432

>  <Cat> (937)
S4197

>  <Name> (937)
Bemegride

>  <Synonyms> (937)
N/A

>  <Target> (937)
GABA Receptor

>  <Form> (937)
Free Base

>  <CAS> (937)
64-65-3

>  <URL> (937)
http://www.selleckchem.com/products/bemegride.html

$$$$
Bergapten.cdx
csChFnd80/10092410252D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (938)
938

>  <Formula> (938)
C12H8O4

>  <MolWeight> (938)
216.18952

>  <Cat> (938)
S4239

>  <Name> (938)
Bergapten

>  <Synonyms> (938)
N/A

>  <Target> (938)
DNA/RNA Synthesis

>  <Form> (938)
Free Base

>  <CAS> (938)
484-20-8

>  <URL> (938)
http://www.selleckchem.com/products/bergapten.html

$$$$
Broxyquinoline.cdx
csChFnd80/10092410252D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (939)
939

>  <Formula> (939)
C9H5Br2NO

>  <MolWeight> (939)
302.9501

>  <Cat> (939)
S4195

>  <Name> (939)
Broxyquinoline

>  <Synonyms> (939)
N/A

>  <Target> (939)
Antifection

>  <Form> (939)
Free Base

>  <CAS> (939)
521-74-4

>  <URL> (939)
http://www.selleckchem.com/products/broxyquinoline.html

$$$$
Cepharanthine.cdx
csChFnd80/10092410252D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8453    6.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 33 39  1  1  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 35  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (940)
940

>  <Formula> (940)
C37H38N2O6

>  <MolWeight> (940)
606.70742

>  <Cat> (940)
S4238

>  <Name> (940)
Cepharanthine

>  <Synonyms> (940)
N/A

>  <Target> (940)
TNF-alpha

>  <Form> (940)
Free Base

>  <CAS> (940)
481-49-2

>  <URL> (940)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
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 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
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 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
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 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (941)
941

>  <Formula> (941)
C23H32O4

>  <MolWeight> (941)
372.49778

>  <Cat> (941)
S4243

>  <Name> (941)
Deoxycorticosterone acetate

>  <Synonyms> (941)
N/A

>  <Target> (941)
Adrenergic Receptor

>  <Form> (941)
Free Base

>  <CAS> (941)
56-47-3

>  <URL> (941)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
dirithromycin.cdx
csChFnd80/10092410252D

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1075    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3200    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6830    9.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   10.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13  8  1  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  6  0  0  0
 17 35  1  1  0  0  0
 16 36  1  1  0  0  0
 19 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 23  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 23 48  1  1  0  0  0
 23 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 21  1  0  0  0  0
 50 51  1  6  0  0  0
 20 52  1  6  0  0  0
 25 28  1  6  0  0  0
 21 53  1  6  0  0  0
 40 54  1  6  0  0  0
 41 55  1  1  0  0  0
 42 56  1  1  0  0  0
 42 57  1  0  0  0  0
 56 58  1  0  0  0  0
 38 36  1  1  0  0  0
 27 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
>  <Mol_ID> (942)
942

>  <Formula> (942)
C42H78N2O14

>  <MolWeight> (942)
835.07372

>  <Cat> (942)
S4213

>  <Name> (942)
Dirithromycin

>  <Synonyms> (942)
N/A

>  <Target> (942)
Antifection

>  <Form> (942)
Free Base

>  <CAS> (942)
62013-04-1

>  <URL> (942)
http://www.selleckchem.com/products/dirithromycin.html

$$$$
domiphen bromide.cdx
csChFnd80/10092410252D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    3.4537    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (943)
943

>  <Formula> (943)
C22H40BrNO

>  <MolWeight> (943)
414.4631

>  <Cat> (943)
S4186

>  <Name> (943)
Domiphen Bromide

>  <Synonyms> (943)
N/A

>  <Target> (943)
Others

>  <Form> (943)
Free Base

>  <CAS> (943)
538-71-6

>  <URL> (943)
http://www.selleckchem.com/products/domiphen-bromide.html

$$$$
Doxylamine succinate.cdx
csChFnd80/10092410252D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.8384   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    8.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (944)
944

>  <Formula> (944)
C21H28N2O5

>  <MolWeight> (944)
388.45742

>  <Cat> (944)
S4240

>  <Name> (944)
Doxylamine Succinate

>  <Synonyms> (944)
N/A

>  <Target> (944)
Histamine Receptor

>  <Form> (944)
Succinate

>  <CAS> (944)
562-10-7

>  <URL> (944)
http://www.selleckchem.com/products/doxylamine-succinate.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/10092410252D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   15.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   13.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    5.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7163    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (945)
945

>  <Formula> (945)
C18H23N3O5

>  <MolWeight> (945)
361.39232

>  <Cat> (945)
S4196

>  <Name> (945)
Ethacridine lactate monohydrate

>  <Synonyms> (945)
N/A

>  <Target> (945)
Antifection

>  <Form> (945)
Lactate

>  <CAS> (945)
6402-23-9

>  <URL> (945)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
Florfenicol.cdx
csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  1  0  0  0
  8 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (946)
946

>  <Formula> (946)
C12H14Cl2FNO4S

>  <MolWeight> (946)
358.2132632

>  <Cat> (946)
S4201

>  <Name> (946)
Florfenicol

>  <Synonyms> (946)
N/A

>  <Target> (946)
Antifection

>  <Form> (946)
Free Base

>  <CAS> (946)
73231-34-2

>  <URL> (946)
http://www.selleckchem.com/products/florfenicol.html

$$$$
Furaltadone HCl.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.9579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5670    1.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    3.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    5.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3749    3.2355    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4664    1.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390    4.0132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1973    4.1319    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (947)
947

>  <Formula> (947)
C13H17ClN4O6

>  <MolWeight> (947)
360.75028

>  <Cat> (947)
S4203

>  <Name> (947)
Furaltadone HCl

>  <Synonyms> (947)
N/A

>  <Target> (947)
Antifection

>  <Form> (947)
Hydrochloride

>  <CAS> (947)
3759-92-0

>  <URL> (947)
http://www.selleckchem.com/products/furaltadone-hcl.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/10092410252D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    8.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5511    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (948)
948

>  <Formula> (948)
C26H30ClN3O6

>  <MolWeight> (948)
515.9859

>  <Cat> (948)
S4181

>  <Name> (948)
Nicardipine HCl

>  <Synonyms> (948)
N/A

>  <Target> (948)
Calcium Channel

>  <Form> (948)
Hydrochloride

>  <CAS> (948)
54527-84-3

>  <URL> (948)
http://www.selleckchem.com/products/nicardipine-hcl.html

$$$$
Phenazopyridine hydrochloride.cdx
csChFnd80/10092410252D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1973    2.1997    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (949)
949

>  <Formula> (949)
C11H12ClN5

>  <MolWeight> (949)
249.69948

>  <Cat> (949)
S4235

>  <Name> (949)
Phenazopyridine HCl

>  <Synonyms> (949)
N/A

>  <Target> (949)
Sodium Channel

>  <Form> (949)
Hydrochloride

>  <CAS> (949)
136-40-3

>  <URL> (949)
http://www.selleckchem.com/products/paromomycin-sulfate.html

$$$$
Serotonin hydrochloride.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    3.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    2.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (950)
950

>  <Formula> (950)
C10H13ClN2O

>  <MolWeight> (950)
212.67602

>  <Cat> (950)
S4244

>  <Name> (950)
Serotonin HCl

>  <Synonyms> (950)
N/A

>  <Target> (950)
5-HT Receptor

>  <Form> (950)
Hydrochloride

>  <CAS> (950)
153-98-0

>  <URL> (950)
http://www.selleckchem.com/products/serotonin-hcl.html

$$$$
sucralose.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3285    1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5653    4.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1959    3.7823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    3.8438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  6 13  1  1  0  0  0
  1 14  1  1  0  0  0
  2 15  1  1  0  0  0
 12 16  1  1  0  0  0
 10 17  1  1  0  0  0
  4  7  1  6  0  0  0
  8 18  1  6  0  0  0
 11 19  1  6  0  0  0
  3 20  1  6  0  0  0
 13 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (951)
951

>  <Formula> (951)
C12H19Cl3O8

>  <MolWeight> (951)
397.63346

>  <Cat> (951)
S4214

>  <Name> (951)
Sucralose

>  <Synonyms> (951)
N/A

>  <Target> (951)
Others

>  <Form> (951)
Free Base

>  <CAS> (951)
56038-13-2

>  <URL> (951)
http://www.selleckchem.com/products/sucralose.html

$$$$
Valnemulin HCl.cdx
csChFnd80/10092410252D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    2.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    1.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5602    1.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    2.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    4.6851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    4.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8258    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    5.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    6.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    5.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    7.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    5.3334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411    6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    7.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197    6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    5.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8988    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7994    4.9935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3768    7.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1780    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560    6.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3214    3.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    5.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1619    4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913    0.6624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  9 12  2  0  0  0  0
  3 13  1  6  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
  5 34  1  0  0  0  0
 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
  2 39  1  1  0  0  0
 39 37  1  0  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (952)
952

>  <Formula> (952)
C31H53ClN2O5S

>  <MolWeight> (952)
601.28092

>  <Cat> (952)
S4216

>  <Name> (952)
Valnemulin HCl

>  <Synonyms> (952)
N/A

>  <Target> (952)
Antifection

>  <Form> (952)
Hydrochloride

>  <CAS> (952)
133868-46-9

>  <URL> (952)
http://www.selleckchem.com/products/valnemulin-hcl.html

$$$$
cetrimonium bromide.cdx
csChFnd80/10092410252D

 21 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.6156    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3031    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2378    0.3529    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (953)
953

>  <Formula> (953)
C19H42BrN

>  <MolWeight> (953)
364.44748

>  <Cat> (953)
S4242

>  <Name> (953)
Cetrimonium Bromide

>  <Synonyms> (953)
N/A

>  <Target> (953)
Antifection

>  <Form> (953)
Free Base

>  <CAS> (953)
57-09-0

>  <URL> (953)
http://www.selleckchem.com/products/cetrimonium-bromide.html

$$$$
Difluprednate.cdx
csChFnd80/10092410252D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4375    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    3.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8623    4.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2871    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2871    5.5999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0705    6.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    5.5999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6186    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4415    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    6.0325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6085    7.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    6.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    8.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9461    7.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2937    7.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2802    8.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6548    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2562    7.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438    8.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438    9.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    7.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    8.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    9.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    2.7999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    2.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 31  1  1  0  0  0
 14 32  1  1  0  0  0
  4 33  1  1  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
  7 36  1  6  0  0  0
  1 37  2  0  0  0  0
 17 18  1  1  0  0  0
 17 25  1  6  0  0  0
  9 38  1  1  0  0  0
M  END
>  <Mol_ID> (954)
954

>  <Formula> (954)
C27H34F2O7

>  <MolWeight> (954)
508.5514664

>  <Cat> (954)
S4095

>  <Name> (954)
Difluprednate

>  <Synonyms> (954)
N/A

>  <Target> (954)
Others

>  <Form> (954)
Free Base

>  <CAS> (954)
23674-86-4

>  <URL> (954)
http://www.selleckchem.com/products/difluprednate.html

$$$$
Diminazene aceturate.cdx
csChFnd80/10092410252D

 37 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    7.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    7.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    5.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    6.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    7.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    8.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348    6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6457    7.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582    7.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0706    7.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582    5.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2831    7.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4955    7.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4955    9.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7079    7.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (955)
955

>  <Formula> (955)
C22H29N9O6

>  <MolWeight> (955)
515.52236

>  <Cat> (955)
S4104

>  <Name> (955)
Diminazene Aceturate

>  <Synonyms> (955)
N/A

>  <Target> (955)
Others

>  <Form> (955)
Aceturate

>  <CAS> (955)
908-54-3

>  <URL> (955)
http://www.selleckchem.com/products/diminazene-aceturate.html

$$$$
Droperidol.cdx
csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   14.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8764    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (956)
956

>  <Formula> (956)
C22H22FN3O2

>  <MolWeight> (956)
379.4273832

>  <Cat> (956)
S4096

>  <Name> (956)
Droperidol

>  <Synonyms> (956)
N/A

>  <Target> (956)
Dopamine Receptor

>  <Form> (956)
Free Base

>  <CAS> (956)
548-73-2

>  <URL> (956)
http://www.selleckchem.com/products/droperidol.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/10092410252D

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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (957)
957

>  <Formula> (957)
C24H28N2O7S2

>  <MolWeight> (957)
520.61832

>  <Cat> (957)
S4102

>  <Name> (957)
Eprosartan Mesylate

>  <Synonyms> (957)
N/A

>  <Target> (957)
RAAS

>  <Form> (957)
Mesylate

>  <CAS> (957)
144143-96-4 

>  <URL> (957)
http://www.selleckchem.com/products/eprosartan-mesylate.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/10092410252D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8065    1.4793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (958)
958

>  <Formula> (958)
C16H26ClNO4

>  <MolWeight> (958)
331.83494

>  <Cat> (958)
S4100

>  <Name> (958)
Esmolol HCl

>  <Synonyms> (958)
N/A

>  <Target> (958)
Adrenergic Receptor

>  <Form> (958)
Hydrochloride

>  <CAS> (958)
81161-17-3, 81147-92-4(free base)

>  <URL> (958)
http://www.selleckchem.com/products/esmolol-hcl.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.2709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3709    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0831    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (959)
959

>  <Formula> (959)
C15H21ClN2O2

>  <MolWeight> (959)
296.79244

>  <Cat> (959)
S4090

>  <Name> (959)
Fenspiride HCl 
Fenspiride HCl

>  <Synonyms> (959)
N/A

>  <Target> (959)
Phospholipase (e.g. PLA)

>  <Form> (959)
Hydrochloride

>  <CAS> (959)
5053-08-7, 5053-06-5(free base)

>  <URL> (959)
http://www.selleckchem.com/products/Fenspiride-hcl.html

$$$$
flumethasone.cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (960)
960

>  <Formula> (960)
C22H28F2O5

>  <MolWeight> (960)
410.4515264

>  <Cat> (960)
S4088

>  <Name> (960)
Flumethasone

>  <Synonyms> (960)
N/A

>  <Target> (960)
Glucocorticoid Receptor

>  <Form> (960)
Free Base

>  <CAS> (960)
2135-17-3

>  <URL> (960)
http://www.selleckchem.com/products/flumethasone.html

$$$$
Halcinonide.cdx
csChFnd80/10092410252D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2047    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (961)
961

>  <Formula> (961)
C24H32ClFO5

>  <MolWeight> (961)
454.9592832

>  <Cat> (961)
S4098

>  <Name> (961)
Halcinonide

>  <Synonyms> (961)
N/A

>  <Target> (961)
Immunology & Inflammation related

>  <Form> (961)
Free Base

>  <CAS> (961)
3093-35-4

>  <URL> (961)
http://www.selleckchem.com/products/halcinonide.html

$$$$
halobetasol propionate .cdx
csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (962)
962

>  <Formula> (962)
C25H31ClF2O5

>  <MolWeight> (962)
484.9604464

>  <Cat> (962)
S4089

>  <Name> (962)
Halobetasol Propionate

>  <Synonyms> (962)
N/A

>  <Target> (962)
Phospholipase (e.g. PLA)

>  <Form> (962)
Free Base

>  <CAS> (962)
66852-54-8

>  <URL> (962)
http://www.selleckchem.com/products/halobetasol-propionate.html

$$$$
ifenprodil tartrate.cdx
csChFnd80/10092410252D

 58 61  0  0  0  0  0  0  0  0999 V2000
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 55 58  2  0  0  0  0
 50 54  1  6  0  0  0
 53 56  1  6  0  0  0
M  END
>  <Mol_ID> (963)
963

>  <Formula> (963)
C46H60N2O10

>  <MolWeight> (963)
800.976

>  <Cat> (963)
S4091

>  <Name> (963)
Ifenprodil Tartrate

>  <Synonyms> (963)
N/A

>  <Target> (963)
NMDAR

>  <Form> (963)
Tartrate

>  <CAS> (963)
23210-58-4

>  <URL> (963)
http://www.selleckchem.com/products/ifenprodil-tartrate.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    4.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7132    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9262    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3513    4.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0251    0.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    5.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (964)
964

>  <Formula> (964)
C18H30ClNO3

>  <MolWeight> (964)
343.8887

>  <Cat> (964)
S4085

>  <Name> (964)
Levobetaxolol HCl

>  <Synonyms> (964)
N/A

>  <Target> (964)
Adrenergic Receptor

>  <Form> (964)
Hydrochloride

>  <CAS> (964)
116209-55-3, 93221-48-8(free base)

>  <URL> (964)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

$$$$
lomerizine hydrochloride.cdx
csChFnd80/10092410252D

 36 37  0  0  0  0  0  0  0  0999 V2000
   11.8626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (965)
965

>  <Formula> (965)
C27H32Cl2F2N2O3

>  <MolWeight> (965)
541.4573864

>  <Cat> (965)
S4084

>  <Name> (965)
Lomerizine 2HCl

>  <Synonyms> (965)
N/A

>  <Target> (965)
Calcium Channel

>  <Form> (965)
Dihydrochloride

>  <CAS> (965)
101477-54-7, 101477-55-8(free base)

>  <URL> (965)
http://www.selleckchem.com/products/lomerizine-hcl.html

$$$$
loxapine succinate.cdx
csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6231    8.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    9.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    6.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   12.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   11.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    5.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748    5.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046    7.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   12.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    4.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   13.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (966)
966

>  <Formula> (966)
C22H24ClN3O5

>  <MolWeight> (966)
445.89606

>  <Cat> (966)
S4086

>  <Name> (966)
Loxapine Succinate

>  <Synonyms> (966)
N/A

>  <Target> (966)
5-HT Receptor,Dopamine Receptor

>  <Form> (966)
Succinate

>  <CAS> (966)
27833-64-3

>  <URL> (966)
http://www.selleckchem.com/products/loxapine-succinate.html

$$$$
Pramoxine hydrochloride.cdx
csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
   14.6182    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    2.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (967)
967

>  <Formula> (967)
C17H28ClNO3

>  <MolWeight> (967)
329.86212

>  <Cat> (967)
S4092

>  <Name> (967)
Pramoxine HCl

>  <Synonyms> (967)
N/A

>  <Target> (967)
Others

>  <Form> (967)
Hydrochloride

>  <CAS> (967)
637-58-1

>  <URL> (967)
http://www.selleckchem.com/products/pramoxine-hcl.html

$$$$
Vitamin A acetate.cdx
csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4549    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3524    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5602    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9816    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (968)
968

>  <Formula> (968)
C22H32O2

>  <MolWeight> (968)
328.48828

>  <Cat> (968)
S4083

>  <Name> (968)
Vitamin A Acetate

>  <Synonyms> (968)
N/A

>  <Target> (968)
Others

>  <Form> (968)
Free Base

>  <CAS> (968)
127-47-9

>  <URL> (968)
http://www.selleckchem.com/products/vitamin-a-acetate.html

$$$$
Voglibose.cdx
csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292    5.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    5.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (969)
969

>  <Formula> (969)
C10H21NO7

>  <MolWeight> (969)
267.27624

>  <Cat> (969)
S4101

>  <Name> (969)
Voglibose

>  <Synonyms> (969)
N/A

>  <Target> (969)
Others

>  <Form> (969)
Free Base

>  <CAS> (969)
83480-29-9

>  <URL> (969)
http://www.selleckchem.com/products/voglibose.html

$$$$
Azaperone.cdx
csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.2338    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    2.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0608    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353    3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    4.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4521    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8858    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8451    4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5419    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9419    3.6728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (970)
970

>  <Formula> (970)
C19H22FN3O

>  <MolWeight> (970)
327.3958832

>  <Cat> (970)
S4219

>  <Name> (970)
Azaperone

>  <Synonyms> (970)
N/A

>  <Target> (970)
Dopamine Receptor

>  <Form> (970)
Free Base

>  <CAS> (970)
1649-18-9

>  <URL> (970)
http://www.selleckchem.com/products/azaperone.html

$$$$
Benzbromarone .cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    2.3232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    7.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    4.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (971)
971

>  <Formula> (971)
C17H12Br2O3

>  <MolWeight> (971)
424.08338

>  <Cat> (971)
S4221

>  <Name> (971)
Benzbromarone

>  <Synonyms> (971)
N/A

>  <Target> (971)
P450 (e.g. CYP17)

>  <Form> (971)
Free Base

>  <CAS> (971)
3562-84-3

>  <URL> (971)
http://www.selleckchem.com/products/benzbromarone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/10092410252D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    1.8148    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (972)
972

>  <Formula> (972)
C27H42ClNO2

>  <MolWeight> (972)
448.08088

>  <Cat> (972)
S4162

>  <Name> (972)
Benzethonium chloride

>  <Synonyms> (972)
N/A

>  <Target> (972)
AChR

>  <Form> (972)
Chloride

>  <CAS> (972)
121-54-0

>  <URL> (972)
http://www.selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (973)
973

>  <Formula> (973)
C9H11NO2

>  <MolWeight> (973)
165.18914

>  <Cat> (973)
S4210

>  <Name> (973)
Benzocaine

>  <Synonyms> (973)
N/A

>  <Target> (973)
Sodium Channel

>  <Form> (973)
Free Base

>  <CAS> (973)
34584

>  <URL> (973)
http://www.selleckchem.com/products/benzocaine.html

$$$$
Benzoic acid .cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (974)
974

>  <Formula> (974)
C7H6O2

>  <MolWeight> (974)
122.12134

>  <Cat> (974)
S4161

>  <Name> (974)
Benzoic acid

>  <Synonyms> (974)
N/A

>  <Target> (974)
Others

>  <Form> (974)
Free Base

>  <CAS> (974)
65-85-0 

>  <URL> (974)
http://www.selleckchem.com/products/benzoic-acid.html

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.1553    8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    7.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321    9.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934    8.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    7.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5911    7.0707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   10.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    6.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    9.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    7.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   11.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403   11.0771    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4130    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    4.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    6.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    5.0221    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (975)
975

>  <Formula> (975)
C16H17N2NaO4S

>  <MolWeight> (975)
356.37195

>  <Cat> (975)
S4160

>  <Name> (975)
Penicillin G Sodium

>  <Synonyms> (975)
N/A

>  <Target> (975)
Antifection

>  <Form> (975)
Sodium Salt

>  <CAS> (975)
69-57-8

>  <URL> (975)
http://www.selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
Bezafibrate .cdx
csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    9.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   10.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2412    9.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (976)
976

>  <Formula> (976)
C19H20ClNO4

>  <MolWeight> (976)
361.8194

>  <Cat> (976)
S4159

>  <Name> (976)
Bezafibrate

>  <Synonyms> (976)
N/A

>  <Target> (976)
PPAR

>  <Form> (976)
Free Base

>  <CAS> (976)
41859-67-0

>  <URL> (976)
http://www.selleckchem.com/products/bezafibrate.html

$$$$
S4971 Buparvaquone.cdx
csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4229    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    5.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381    1.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    3.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4132    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6677    3.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4132    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6677    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3189    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0667    2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8417    0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (977)
977

>  <Formula> (977)
C21H26O3

>  <MolWeight> (977)
326.42934

>  <Cat> (977)
S4971

>  <Name> (977)
Buparvaquone

>  <Synonyms> (977)
Butalex

>  <Target> (977)
Anti-infection

>  <Form> (977)
free base

>  <CAS> (977)
88426-33-9

>  <URL> (977)
http://selleckchem.com/products/buparvaquone.html

$$$$
Chromocarb.cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  8 12  1  0  0  0  0
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M  END
>  <Mol_ID> (978)
978

>  <Formula> (978)
C10H6O4

>  <MolWeight> (978)
190.15224

>  <Cat> (978)
S4208

>  <Name> (978)
Chromocarb

>  <Synonyms> (978)
N/A

>  <Target> (978)
Others

>  <Form> (978)
Free Base

>  <CAS> (978)
4940-39-0

>  <URL> (978)
http://www.selleckchem.com/products/chromocarb.html

$$$$
Clofibric acid.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
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  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
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M  END
>  <Mol_ID> (979)
979

>  <Formula> (979)
C10H11ClO3

>  <MolWeight> (979)
214.64554

>  <Cat> (979)
S4207

>  <Name> (979)
Clofibric acid

>  <Synonyms> (979)
N/A

>  <Target> (979)
PPAR

>  <Form> (979)
Free Base

>  <CAS> (979)
882-09-7

>  <URL> (979)
http://www.selleckchem.com/products/clofibric-acid.html

$$$$
Cysteamine HCl.cdx
csChFnd80/10092410252D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (980)
980

>  <Formula> (980)
C2H8ClNS

>  <MolWeight> (980)
113.60962

>  <Cat> (980)
S4206

>  <Name> (980)
Cysteamine HCl

>  <Synonyms> (980)
N/A

>  <Target> (980)
Others

>  <Form> (980)
Hydrochloride

>  <CAS> (980)
156-57-0

>  <URL> (980)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
Erythritol.cdx
csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (981)
981

>  <Formula> (981)
C4H10O4

>  <MolWeight> (981)
122.1198

>  <Cat> (981)
S4224

>  <Name> (981)
Erythritol

>  <Synonyms> (981)
N/A

>  <Target> (981)
Others

>  <Form> (981)
Free Base

>  <CAS> (981)
149-32-6

>  <URL> (981)
http://www.selleckchem.com/products/erythritol.html

$$$$
fidaxomicin.cdx
csChFnd80/10092410252D

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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (982)
982

>  <Formula> (982)
C52H74Cl2O18

>  <MolWeight> (982)
1058.03916

>  <Cat> (982)
S4227

>  <Name> (982)
Fidaxomicin

>  <Synonyms> (982)
N/A

>  <Target> (982)
DNA/RNA Synthes

>  <Form> (982)
Free Base

>  <CAS> (982)
873857-62-6

>  <URL> (982)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
Fluorometholone Acetate.cdx
csChFnd80/10092410252D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (983)
983

>  <Formula> (983)
C24H31FO5

>  <MolWeight> (983)
418.4983432

>  <Cat> (983)
S4228

>  <Name> (983)
Fluorometholone Acetate

>  <Synonyms> (983)
N/A

>  <Target> (983)
Glucocorticoid Receptor

>  <Form> (983)
Free Base

>  <CAS> (983)
694485

>  <URL> (983)
http://www.selleckchem.com/products/fluorometholone-acetate.html

$$$$
Isosorbide.cdx
csChFnd80/10092410252D

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  1  9  1  6  0  0  0
  5 10  1  6  0  0  0
  4 11  1  6  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (984)
984

>  <Formula> (984)
C6H10O4

>  <MolWeight> (984)
146.1412

>  <Cat> (984)
S4204

>  <Name> (984)
Isosorbide

>  <Synonyms> (984)
N/A

>  <Target> (984)
Others

>  <Form> (984)
Free Base

>  <CAS> (984)
652-67-5 

>  <URL> (984)
http://www.selleckchem.com/products/isosorbide.html

$$$$
Liothyronine Sodium.cdx
csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0703    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.2003    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3981    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3475    3.5012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3916    3.5077    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (985)
985

>  <Formula> (985)
C15H11I3NNaO4

>  <MolWeight> (985)
672.95532

>  <Cat> (985)
S4217

>  <Name> (985)
Liothyronine Sodium

>  <Synonyms> (985)
N/A

>  <Target> (985)
Others

>  <Form> (985)
Free Base

>  <CAS> (985)
20241

>  <URL> (985)
http://www.selleckchem.com/products/liothyronine-sodium.html

$$$$
mevastatin.cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (986)
986

>  <Formula> (986)
C23H34O5

>  <MolWeight> (986)
390.51306

>  <Cat> (986)
S4223

>  <Name> (986)
Mevastatin

>  <Synonyms> (986)
N/A

>  <Target> (986)
HMG-CoA Reductase

>  <Form> (986)
Free Base

>  <CAS> (986)
73573-88-3

>  <URL> (986)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (987)
987

>  <Formula> (987)
C11H18ClNO

>  <MolWeight> (987)
215.71972

>  <Cat> (987)
S4225

>  <Name> (987)
Mexiletine HCl

>  <Synonyms> (987)
N/A

>  <Target> (987)
Sodium Channel

>  <Form> (987)
Hydrochloride

>  <CAS> (987)
1267397

>  <URL> (987)
http://www.selleckchem.com/products/mexiletine-hcl.html

$$$$
Oxaprozin.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (988)
988

>  <Formula> (988)
C18H15NO3

>  <MolWeight> (988)
293.3166

>  <Cat> (988)
S4230

>  <Name> (988)
Oxaprozin

>  <Synonyms> (988)
N/A

>  <Target> (988)
COX

>  <Form> (988)
Free Base

>  <CAS> (988)
21256-18-8

>  <URL> (988)
http://www.selleckchem.com/products/oxaprozin.html

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/10092410252D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.2137    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    6.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    8.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    5.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    8.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    4.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318    4.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8147    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    1.3235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (989)
989

>  <Formula> (989)
C17H29ClN2O3

>  <MolWeight> (989)
344.87676

>  <Cat> (989)
S4229

>  <Name> (989)
Oxybuprocaine HCl

>  <Synonyms> (989)
N/A

>  <Target> (989)
Sodium Channel

>  <Form> (989)
Hydrochloride

>  <CAS> (989)
5987-82-6

>  <URL> (989)
http://www.selleckchem.com/products/oxybuprocaine-hcl.html

$$$$
pheniramine maleate .cdx
csChFnd80/10092410252D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (990)
990

>  <Formula> (990)
C20H24N2O4

>  <MolWeight> (990)
356.41556

>  <Cat> (990)
S4045

>  <Name> (990)
Pheniramine Maleate

>  <Synonyms> (990)
N/A

>  <Target> (990)
Histamine Receptor

>  <Form> (990)
Maleate

>  <CAS> (990)
132-20-7

>  <URL> (990)
http://www.selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (991)
991

>  <Formula> (991)
C11H17ClN2O2

>  <MolWeight> (991)
244.71788

>  <Cat> (991)
S4231

>  <Name> (991)
Pilocarpine HCl

>  <Synonyms> (991)
N/A

>  <Target> (991)
AChR

>  <Form> (991)
Hydrochloride

>  <CAS> (991)
54-71-7

>  <URL> (991)
http://www.selleckchem.com/products/pilocarpine-hcl.html

$$$$
Piperacillin Sodium.cdx
csChFnd80/10092410252D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6817    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6817    3.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0624    5.0161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    2.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2498    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    5.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    4.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    4.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3081    0.6754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6217    5.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8289    3.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    6.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    8.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    7.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   11.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   11.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   12.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270   13.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (992)
992

>  <Formula> (992)
C23H26N5NaO7S

>  <MolWeight> (992)
539.53661

>  <Cat> (992)
S4222

>  <Name> (992)
Piperacillin Sodium

>  <Synonyms> (992)
N/A

>  <Target> (992)
Antifection

>  <Form> (992)
Sodium Salt

>  <CAS> (992)
59703-84-3

>  <URL> (992)
http://www.selleckchem.com/products/piperacillin-sodium.html

$$$$
Tolperisone HCl.cdx
csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (993)
993

>  <Formula> (993)
C16H24ClNO

>  <MolWeight> (993)
281.82086

>  <Cat> (993)
S4200

>  <Name> (993)
Tolperisone HCl

>  <Synonyms> (993)
N/A

>  <Target> (993)
Sodium Channel

>  <Form> (993)
Hydrochloride

>  <CAS> (993)
3644-61-9

>  <URL> (993)
http://www.selleckchem.com/products/tolperisone-hcl.html

$$$$
Prucalopride succinat.cdx
csChFnd80/10092410252D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768    1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    6.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1094    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 21 27  1  0  0  0  0
 20 24  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (994)
994

>  <Formula> (994)
C22H32ClN3O7

>  <MolWeight> (994)
485.95838

>  <Cat> (994)
S4247

>  <Name> (994)
Prucalopride Succinat

>  <Synonyms> (994)
N/A

>  <Target> (994)
5-HT Receptor

>  <Form> (994)
Succinat

>  <CAS> (994)
179474-85-2

>  <URL> (994)
http://www.selleckchem.com/products/prucalopride-succinat.html

$$$$
Bromfenac sodium.cdx
csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.8498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    6.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  3  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 19  2  0  0  0  0
 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (995)
995

>  <Formula> (995)
C15H11BrNNaO3

>  <MolWeight> (995)
356.14651

>  <Cat> (995)
S4248

>  <Name> (995)
Bromfenac Sodium

>  <Synonyms> (995)
N/A

>  <Target> (995)
COX

>  <Form> (995)
Sodium Salt

>  <CAS> (995)
91714-93-1

>  <URL> (995)
http://www.selleckchem.com/products/bromfenac-sodium.html

$$$$
Flopropione.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6382    2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (996)
996

>  <Formula> (996)
C9H10O4

>  <MolWeight> (996)
182.1733

>  <Cat> (996)
S4249

>  <Name> (996)
Flopropione

>  <Synonyms> (996)
N/A

>  <Target> (996)
5-HT Receptor

>  <Form> (996)
Free Base

>  <CAS> (996)
2295-58-1

>  <URL> (996)
http://www.selleckchem.com/products/flopropione.html

$$$$
S4246.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (997)
997

>  <Formula> (997)
C9H12ClNR

>  <MolWeight> (997)
169.65128

>  <Cat> (997)
S4246

>  <Name> (997)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (997)
N/A

>  <Target> (997)
MAO

>  <Form> (997)
Hydrochloride

>  <CAS> (997)
4548-34-9

>  <URL> (997)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (998)
998

>  <Formula> (998)
C11H12N4O3S

>  <MolWeight> (998)
280.30298

>  <Cat> (998)
S4250

>  <Name> (998)
Sulfamethoxypyridazine

>  <Synonyms> (998)
N/A

>  <Target> (998)
Antifection

>  <Form> (998)
Free Base

>  <CAS> (998)
80-35-3

>  <URL> (998)
http://www.selleckchem.com/products/sulfamethoxypyridazine.html

$$$$
Epinastine HCl.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (999)
999

>  <Formula> (999)
C16H16ClN3

>  <MolWeight> (999)
285.77134

>  <Cat> (999)
S4253

>  <Name> (999)
Epinastine HCl

>  <Synonyms> (999)
N/A

>  <Target> (999)
Histamine Receptor

>  <Form> (999)
Hydrochloride

>  <CAS> (999)
108929-04-0

>  <URL> (999)
http://www.selleckchem.com/products/epinastine-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,000)
1000

>  <Formula> (1,000)
C21H27Cl2N3

>  <MolWeight> (1,000)
392.36518

>  <Cat> (1,000)
S1245

>  <Name> (1,000)
Latrepirdine 2HCl

>  <Synonyms> (1,000)
Dimebolin

>  <Target> (1,000)
GluR

>  <Form> (1,000)
Dihydrochloride

>  <CAS> (1,000)
97657-92-6

>  <URL> (1,000)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/10092410252D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    5.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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552-66-9

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GPR

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851723-84-7, 950688-14-9 (sodium salt)

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p38 MAPK 

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209410-46-8

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    7.6135    4.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
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 16  9  1  0  0  0  0
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 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,005)
1005

>  <Formula> (1,005)
C13H16N6O4

>  <MolWeight> (1,005)
320.30394

>  <Cat> (1,005)
S1117

>  <Name> (1,005)
Triciribine

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
Akt

>  <Form> (1,005)
Free Base

>  <CAS> (1,005)
35943-35-2

>  <URL> (1,005)
http://www.selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/10092410252D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
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  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 11 17  2  0  0  0  0
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 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,006)
1006

>  <Formula> (1,006)
C23H32Cl3N3O

>  <MolWeight> (1,006)
472.87868

>  <Cat> (1,006)
S4255

>  <Name> (1,006)
Quinacrine 2HCl

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
Phospholipase (e.g. PLA)

>  <Form> (1,006)
Dihydrochloride

>  <CAS> (1,006)
25329

>  <URL> (1,006)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
oxethazaine.cdx
csChFnd80/10092410252D

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.6732    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355    2.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1953    4.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9338    4.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1292    2.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1191    1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4714    2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8338    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4915    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
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 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  2 12  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,007)
1007

>  <Formula> (1,007)
C28H41N3O3

>  <MolWeight> (1,007)
467.64344

>  <Cat> (1,007)
S4343

>  <Name> (1,007)
oxethazaine

>  <Synonyms> (1,007)
Oxethacaine

>  <Target> (1,007)
Others

>  <Form> (1,007)
Free Base

>  <CAS> (1,007)
126-27-2

>  <URL> (1,007)
http://www.selleckchem.com/products/oxethazaine.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (1,008)
1008

>  <Formula> (1,008)
C15H13FO2

>  <MolWeight> (1,008)
244.2609232

>  <Cat> (1,008)
S1679

>  <Name> (1,008)
Flurbiprofen

>  <Synonyms> (1,008)
Urbifen, Ansaid, Flurwood, Froben

>  <Target> (1,008)
COX

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
51543-39-6

>  <URL> (1,008)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/10092410252D

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M  END
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Chlorpheniramine Maleate

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Piriton

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Histamine Receptor

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Maleate

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113-92-8

>  <URL> (1,009)
http://www.selleckchem.com/products/Chlorpheniramine-maleate.html

$$$$
Emtricitabine.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,010)
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S1704

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Emtricitabine

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Atripla

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Reverse Transcriptase

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Free Base

>  <CAS> (1,010)
143491-57-0

>  <URL> (1,010)
http://www.selleckchem.com/products/Emtricitabine.html

$$$$
Idoxuridine.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,011)
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C9H11IN2O5

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354.09851

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S1883

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Idoxuridin

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N/A

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Antifection

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Free Base

>  <CAS> (1,011)
54-42-2

>  <URL> (1,011)
http://www.selleckchem.com/products/idoxuridine.html

$$$$
Lubiprostone.cdx
csChFnd80/10092410252D

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1012

>  <Formula> (1,012)
C20H32F2O5

>  <MolWeight> (1,012)
390.4618864

>  <Cat> (1,012)
S1675

>  <Name> (1,012)
Lubiprostone

>  <Synonyms> (1,012)
Amitiza, RU-0211, SPI-0211

>  <Target> (1,012)
Others

>  <Form> (1,012)
Free Base

>  <CAS> (1,012)
136790-76-6

>  <URL> (1,012)
http://www.selleckchem.com/products/Lubiprostone(Amitiza).html

$$$$
Mitotane.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,013)
1013

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C14H10Cl4

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320.0412

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Mitotane

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Lysodren, Mitotan

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Free Base

>  <CAS> (1,013)
53-19-0

>  <URL> (1,013)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

$$$$
Nisoldipine.cdx
csChFnd80/10092410252D

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1014

>  <Formula> (1,014)
C20H24N2O6

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>  <Cat> (1,014)
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Nisoldipine

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Zadipina

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Calcium Channel

>  <Form> (1,014)
Free Base

>  <CAS> (1,014)
63675-72-9

>  <URL> (1,014)
http://www.selleckchem.com/products/Nisoldipine(Sular).html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/10092410252D

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   11.0183    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287    5.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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  9 20  1  1  0  0  0
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M  END
>  <Mol_ID> (1,015)
1015

>  <Formula> (1,015)
C21H28O5

>  <MolWeight> (1,015)
360.44402

>  <Cat> (1,015)
S1737

>  <Name> (1,015)
Prednisolone

>  <Synonyms> (1,015)
Decaprednil, Predonine

>  <Target> (1,015)
Glucocorticoid Receptor

>  <Form> (1,015)
Free Base

>  <CAS> (1,015)
50-24-8

>  <URL> (1,015)
http://www.selleckchem.com/products/Prednisolone(Hydroretrocortine).html

$$$$
Rifabutin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,016)
1016

>  <Formula> (1,016)
C46H62N4O11

>  <MolWeight> (1,016)
847.00468

>  <Cat> (1,016)
S1741

>  <Name> (1,016)
Rifabutin

>  <Synonyms> (1,016)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (1,016)
Antifection

>  <Form> (1,016)
Free Base

>  <CAS> (1,016)
72559-06-9

>  <URL> (1,016)
http://www.selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifampin.cdx
csChFnd80/10092410252D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,017)
1017

>  <Formula> (1,017)
C43H58N4O12

>  <MolWeight> (1,017)
822.94022

>  <Cat> (1,017)
S1764

>  <Name> (1,017)
Rifampin

>  <Synonyms> (1,017)
Rifampicin

>  <Target> (1,017)
DNA/RNA Synthesis

>  <Form> (1,017)
Free Base

>  <CAS> (1,017)
13292-46-1

>  <URL> (1,017)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/10092410252D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,018)
1018

>  <Formula> (1,018)
C47H64N4O12

>  <MolWeight> (1,018)
877.03066

>  <Cat> (1,018)
S1760

>  <Name> (1,018)
Rifapentine

>  <Synonyms> (1,018)
Cyclopentylrifampicin

>  <Target> (1,018)
DNA/RNA Synthesis

>  <Form> (1,018)
Free Base

>  <CAS> (1,018)
61379-65-5

>  <URL> (1,018)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,019)
1019

>  <Formula> (1,019)
C24H32O4S

>  <MolWeight> (1,019)
416.57348

>  <Cat> (1,019)
S4054

>  <Name> (1,019)
spironolactone

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
Androgen Receptor

>  <Form> (1,019)
Free Base

>  <CAS> (1,019)
19000

>  <URL> (1,019)
http://www.selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,020)
1020

>  <Formula> (1,020)
C15H12O7

>  <MolWeight> (1,020)
304.25158

>  <Cat> (1,020)
S2366

>  <Name> (1,020)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (1,020)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (1,020)
VEGFR

>  <Form> (1,020)
Free Base

>  <CAS> (1,020)
480-18-2

>  <URL> (1,020)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Terbinafine.cdx
csChFnd80/10092410252D

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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0938    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3016    5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3062    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,021)
1021

>  <Formula> (1,021)
C21H25N

>  <MolWeight> (1,021)
291.4299

>  <Cat> (1,021)
S1725

>  <Name> (1,021)
Terbinafine

>  <Synonyms> (1,021)
Lamisil, Terbinex, Corbinal, Zabel

>  <Target> (1,021)
Antifection

>  <Form> (1,021)
Free Base

>  <CAS> (1,021)
91161-71-6

>  <URL> (1,021)
http://www.selleckchem.com/products/Terbinafine(Lamisil).html

$$$$
Alizapride hydrochloride.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.5485    2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929    2.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    4.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7295    3.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    4.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    6.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    4.0408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9598    4.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    5.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    6.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    6.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,022)
1022

>  <Formula> (1,022)
C16H22ClN5O2

>  <MolWeight> (1,022)
351.83118

>  <Cat> (1,022)
S4257

>  <Name> (1,022)
Alizapride hydrochloride

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
Dopamine Receptor

>  <Form> (1,022)
hydrochloride

>  <CAS> (1,022)
59338-87-3

>  <URL> (1,022)
http://www.selleckchem.com/products/alizapride-hcl.html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/10092410252D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6240    2.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4115    4.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    2.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 10 17  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,023)
1023

>  <Formula> (1,023)
C15H16BrN5O6

>  <MolWeight> (1,023)
442.22144

>  <Cat> (1,023)
S4266

>  <Name> (1,023)
Brimonidine Tartrate

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Adrenergic Receptor

>  <Form> (1,023)
Tartrate

>  <CAS> (1,023)
70359-46-5

>  <URL> (1,023)
http://www.selleckchem.com/products/brimonidine-tartrate.html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8071    5.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0439    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6745    7.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,024)
1024

>  <Formula> (1,024)
C21H32ClN5O2

>  <MolWeight> (1,024)
421.96408

>  <Cat> (1,024)
S4256

>  <Name> (1,024)
Buspirone hydrochloride

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
5-HT Receptor

>  <Form> (1,024)
Hydrochloride

>  <CAS> (1,024)
33386-08-2

>  <URL> (1,024)
http://www.selleckchem.com/products/buspirone-hcl.html

$$$$
Diacerein.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  2  1  0  0  0  0
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 14  9  1  0  0  0  0
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  6 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,025)
1025

>  <Formula> (1,025)
C19H12O8

>  <MolWeight> (1,025)
368.29378

>  <Cat> (1,025)
S4267

>  <Name> (1,025)
Diacerein

>  <Synonyms> (1,025)
N/A

>  <Target> (1,025)
IL Receptor

>  <Form> (1,025)
Free Base

>  <CAS> (1,025)
13739-02-1

>  <URL> (1,025)
http://www.selleckchem.com/products/diacerein.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    2.2024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242   10.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    7.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910    9.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4433    9.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8044   10.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1520   11.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,026)
1026

>  <Formula> (1,026)
C25H32F3N3O4

>  <MolWeight> (1,026)
495.5344896

>  <Cat> (1,026)
S1613

>  <Name> (1,026)
Silodosin

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
Adrenergic Recepto

>  <Form> (1,026)
Free Base

>  <CAS> (1,026)
160970-54-7

>  <URL> (1,026)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/10092410252D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1749    4.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1238    5.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    4.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    5.0373    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.1025    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6939    3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    2.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639    2.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648    5.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5171    5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  6  0  0  0
  4 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,027)
1027

>  <Formula> (1,027)
C22H29FN3O9P

>  <MolWeight> (1,027)
529.4525242

>  <Cat> (1,027)
S2794

>  <Name> (1,027)
Sofosbuvir(PSI-7977)

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
DNA/RNA Synthesis

>  <Form> (1,027)
Free Base

>  <CAS> (1,027)
1190307-88-0

>  <URL> (1,027)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/10092410252D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    4.9108    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,028)
1028

>  <Formula> (1,028)
C20H22NNaO4

>  <MolWeight> (1,028)
363.38275

>  <Cat> (1,028)
S4263

>  <Name> (1,028)
Efaproxiral sodium

>  <Synonyms> (1,028)
N/A

>  <Target> (1,028)
Others

>  <Form> (1,028)
Sodium salt

>  <CAS> (1,028)
170787-99-2

>  <URL> (1,028)
http://www.selleckchem.com/products/efaproxiral-sodium.html

$$$$
Etofibrate.cdx
csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,029)
1029

>  <Formula> (1,029)
C18H18ClNO5

>  <MolWeight> (1,029)
363.79222

>  <Cat> (1,029)
S4264

>  <Name> (1,029)
Etofibrate

>  <Synonyms> (1,029)
N/A

>  <Target> (1,029)
Others

>  <Form> (1,029)
Free Base

>  <CAS> (1,029)
31637-97-5

>  <URL> (1,029)
http://www.selleckchem.com/products/etofibrate.html

$$$$
Flufenamic acid.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
1030

>  <Formula> (1,030)
C14H10F3NO2

>  <MolWeight> (1,030)
281.2299096

>  <Cat> (1,030)
S4268

>  <Name> (1,030)
Flufenamic acid

>  <Synonyms> (1,030)
N/A

>  <Target> (1,030)
COX

>  <Form> (1,030)
Free Base

>  <CAS> (1,030)
530-78-9

>  <URL> (1,030)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Luliconazole.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6009    4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    3.7486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3931    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    4.3041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    4.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    2.3538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    6.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    2.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2495    2.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801    4.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937    5.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    0.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  3  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,031)
1031

>  <Formula> (1,031)
C14H9Cl2N3S2

>  <MolWeight> (1,031)
354.27736

>  <Cat> (1,031)
S4258

>  <Name> (1,031)
Luliconazole

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
Antifection

>  <Form> (1,031)
Free Base

>  <CAS> (1,031)
187164-19-8

>  <URL> (1,031)
http://www.selleckchem.com/products/luliconazole.html

$$$$
Nicaraven.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,032)
1032

>  <Formula> (1,032)
C15H16N4O2

>  <MolWeight> (1,032)
284.31314

>  <Cat> (1,032)
S4265

>  <Name> (1,032)
Nicaraven

>  <Synonyms> (1,032)
N/A

>  <Target> (1,032)
Others

>  <Form> (1,032)
Free Base

>  <CAS> (1,032)
79455-30-4

>  <URL> (1,032)
http://www.selleckchem.com/products/nicaraven.html

$$$$
Tamibarotene.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  2  0  0  0  0
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M  END
>  <Mol_ID> (1,033)
1033

>  <Formula> (1,033)
C22H25NO3

>  <MolWeight> (1,033)
351.4388

>  <Cat> (1,033)
S4260

>  <Name> (1,033)
Tamibarotene

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
Retinoid Receptor

>  <Form> (1,033)
Free Base

>  <CAS> (1,033)
94497-51-5

>  <URL> (1,033)
http://www.selleckchem.com/products/tamibarotene.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/10092410252D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.6847    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,034)
1034

>  <Formula> (1,034)
C36H53N7O6

>  <MolWeight> (1,034)
679.84932

>  <Cat> (1,034)
S1538

>  <Name> (1,034)
Telaprevir (VX-950)

>  <Synonyms> (1,034)
LY-570310, MP-424

>  <Target> (1,034)
HCV Protease

>  <Form> (1,034)
Free Base

>  <CAS> (1,034)
402957-28-2

>  <URL> (1,034)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,035)
1035

>  <Formula> (1,035)
C46H58Cl2N4O18

>  <MolWeight> (1,035)
1025.87472

>  <Cat> (1,035)
S4163

>  <Name> (1,035)
Doxycycline hyclate

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
MMP

>  <Form> (1,035)
hyclate

>  <CAS> (1,035)
24390-14-5

>  <URL> (1,035)
http://www.selleckchem.com/products/doxycycline-hyclate.html

$$$$
LX1606.cdx
csChFnd80/10092410252D

 53 56  0  0  0  0  0  0  0  0999 V2000
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 39 35  1  0  0  0  0
 37 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 45 47  1  0  0  0  0
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 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END
>  <Mol_ID> (1,036)
1036

>  <Formula> (1,036)
C36H35ClF3N7O6

>  <MolWeight> (1,036)
754.1546096

>  <Cat> (1,036)
S2173

>  <Name> (1,036)
LX1606 hippurate

>  <Synonyms> (1,036)
Telotristat Etiprate

>  <Target> (1,036)
Hydroxylase

>  <Form> (1,036)
Hippuric acid

>  <CAS> (1,036)
11137608-69-5

>  <URL> (1,036)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/10092410252D

 79 85  0  0  0  0  0  0  0  0999 V2000
    6.7339    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    6.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4902    7.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131    8.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4902    9.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9213    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    8.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2749    9.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4520   10.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0597   10.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0214   12.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1985   13.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8062   13.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   11.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2778   10.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197   11.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6271   11.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755    9.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395   10.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4069   12.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6749    9.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7676   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   12.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5255    7.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9130    7.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580    6.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4804    8.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0055    7.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    9.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5256    6.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   10.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   11.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   10.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463   12.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    9.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    7.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    7.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    7.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   12.0692    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.3233   11.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   15.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   16.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9460    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7831    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9913    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7831    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  9 19  1  1  0  0  0
 20 19  1  0  0  0  0
 20 18  1  0  0  0  0
 14 21  1  6  0  0  0
  8 22  1  1  0  0  0
 13 23  1  6  0  0  0
 23 24  1  0  0  0  0
 12 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 11 29  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 11 33  1  1  0  0  0
 34  1  1  6  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 65 67  1  0  0  0  0
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 70 71  1  0  0  0  0
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 75 78  2  0  0  0  0
 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (1,037)
1037

>  <Formula> (1,037)
C53H66N4O20

>  <MolWeight> (1,037)
1079.10594

>  <Cat> (1,037)
S4269

>  <Name> (1,037)
Vinorelbine Tartrate

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Microtubule Associated

>  <Form> (1,037)
Tartrate

>  <CAS> (1,037)
125317-39-7

>  <URL> (1,037)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Oxiracetam.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5135    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    5.6560    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2202    5.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    3.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,038)
1038

>  <Formula> (1,038)
C6H10N2O3

>  <MolWeight> (1,038)
158.1552

>  <Cat> (1,038)
S4270

>  <Name> (1,038)
Oxiracetam

>  <Synonyms> (1,038)
ISF 2522

>  <Target> (1,038)
GABA Receptor

>  <Form> (1,038)
Free Base

>  <CAS> (1,038)
62613-82-5

>  <URL> (1,038)
http://www.selleckchem.com/products/oxiracetam.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/10092410252D

 68 75  0  0  0  0  0  0  0  0999 V2000
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    6.3371    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 31 33  1  0  0  0  0
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M  END
>  <Mol_ID> (1,039)
1039

>  <Formula> (1,039)
C46H58N4O14S

>  <MolWeight> (1,039)
923.03612

>  <Cat> (1,039)
S1241

>  <Name> (1,039)
Vincristine Sulfate

>  <Synonyms> (1,039)
Leurocristine

>  <Target> (1,039)
Microtubule Associ

>  <Form> (1,039)
Free Base

>  <CAS> (1,039)
2068-78-2

>  <URL> (1,039)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,040)
1040

>  <Formula> (1,040)
C19H20F3IN2O5S

>  <MolWeight> (1,040)
572.3371796

>  <Cat> (1,040)
S1089

>  <Name> (1,040)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (1,040)
BAY 869766

>  <Target> (1,040)
MEK

>  <Form> (1,040)
Free Base

>  <CAS> (1,040)
923032-37-5

>  <URL> (1,040)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/10092410252D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
1041

>  <Formula> (1,041)
C12H17Cl2NO3

>  <MolWeight> (1,041)
294.17428

>  <Cat> (1,041)
S4280

>  <Name> (1,041)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
Transferase

>  <Form> (1,041)
Hydrochloride

>  <CAS> (1,041)
3685-84-5

>  <URL> (1,041)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Ospemifene.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,042)
1042

>  <Formula> (1,042)
C24H23ClO2

>  <MolWeight> (1,042)
378.89122

>  <Cat> (1,042)
S4285

>  <Name> (1,042)
Ospemifene

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
Estrogen/progestogen Receptor

>  <Form> (1,042)
Free Base

>  <CAS> (1,042)
128607-22-7

>  <URL> (1,042)
http://www.selleckchem.com/products/ospemifene.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/10092410252D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462    7.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    8.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    7.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (1,043)
1043

>  <Formula> (1,043)
C33H49N3O7S2

>  <MolWeight> (1,043)
663.88806

>  <Cat> (1,043)
S4282

>  <Name> (1,043)
Nelfinavir Mesylate

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
HIV Protease

>  <Form> (1,043)
Mesylate

>  <CAS> (1,043)
159989-65-8

>  <URL> (1,043)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Chloroprocaine hydrochloride.cdx
csChFnd80/10092410252D

 19 18  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.2499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  2  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,044)
1044

>  <Formula> (1,044)
C13H20Cl2N2O2

>  <MolWeight> (1,044)
307.2161

>  <Cat> (1,044)
S4284

>  <Name> (1,044)
Chloroprocaine HCl

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
Sodium Channel

>  <Form> (1,044)
Hydrochloride

>  <CAS> (1,044)
3858-89-7

>  <URL> (1,044)
http://www.selleckchem.com/products/chloroprocaine-hci.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
1045

>  <Formula> (1,045)
C16H25ClN2O3

>  <MolWeight> (1,045)
328.8343

>  <Cat> (1,045)
S4278

>  <Name> (1,045)
Carteolol HCl

>  <Synonyms> (1,045)
N/A

>  <Target> (1,045)
Adrenergic Receptor

>  <Form> (1,045)
Hydrochloride

>  <CAS> (1,045)
51781-21-6

>  <URL> (1,045)
http://www.selleckchem.com/products/carteolol-hci.html

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5253    3.1294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 13  1  0  0  0  0
 10 19  1  1  0  0  0
  6 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 22  2  0  0  0  0
 11 23  1  0  0  0  0
 15 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 13 29  1  6  0  0  0
 12 30  1  6  0  0  0
  9 31  1  6  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,046)
1046

>  <Formula> (1,046)
C21H22Cl2N2O8

>  <MolWeight> (1,046)
501.31398

>  <Cat> (1,046)
S4279

>  <Name> (1,046)
Demeclocycline HCl

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
Antifection

>  <Form> (1,046)
Hydrochloride

>  <CAS> (1,046)
64-73-3

>  <URL> (1,046)
http://www.selleckchem.com/products/demeclocycline-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8843    7.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    4.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  2  1  0  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (1,047)
1047

>  <Formula> (1,047)
C20H22ClN

>  <MolWeight> (1,047)
311.84838

>  <Cat> (1,047)
S4283

>  <Name> (1,047)
Cyclobenzaprine HCl

>  <Synonyms> (1,047)
N/A

>  <Target> (1,047)
5-HT Receptor

>  <Form> (1,047)
Hydrochloride

>  <CAS> (1,047)
6202-23-9

>  <URL> (1,047)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Anidulafungin.cdx
csChFnd80/10092410252D

 82 88  0  0  0  0  0  0  0  0999 V2000
    7.8510   15.6454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0539   14.9280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6308   14.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2763   15.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337   13.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360   12.8108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4584   13.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2159   11.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711   17.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   13.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297   13.2833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4638   14.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3647   13.2487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8177   11.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152   11.9412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   14.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   15.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   13.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   10.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    9.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1080    9.5558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2199   10.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1255   15.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3277   14.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3076   13.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0852   12.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5501   15.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6010   11.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8323   10.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    9.0599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.3330    7.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8434   10.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9703    7.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970    4.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414    4.3075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3539    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093    2.6843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3771    3.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3937    4.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3918    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9539    3.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7524   14.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9747   15.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9949   16.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7926   17.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5702   16.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2130   17.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4152   16.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6376   17.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6578   18.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555   19.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2331   18.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8759   19.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8960   20.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1141   21.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1341   23.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3523   23.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3723   25.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  1  9  1  6  0  0  0
  3 10  1  0  0  0  0
 11 10  1  1  0  0  0
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 12 13  1  0  0  0  0
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 15 11  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  2  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 31 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 31  1  0  0  0  0
 37 40  1  0  0  0  0
  7 41  1  0  0  0  0
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  8 50  2  0  0  0  0
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 28 58  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
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 68 69  1  0  0  0  0
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 68 71  1  0  0  0  0
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 81 82  1  0  0  0  0
M  END
>  <Mol_ID> (1,048)
1048

>  <Formula> (1,048)
C58H73N7O17

>  <MolWeight> (1,048)
1140.23692

>  <Cat> (1,048)
S4286

>  <Name> (1,048)
Anidulafungin (LY303366)

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
Antifection

>  <Form> (1,048)
Free Base

>  <CAS> (1,048)
166663-25-8

>  <URL> (1,048)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

$$$$
Chloroambucil.cdx
csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,049)
1049

>  <Formula> (1,049)
C14H19Cl2NO2

>  <MolWeight> (1,049)
304.21216

>  <Cat> (1,049)
S4288

>  <Name> (1,049)
Chloroambucil

>  <Synonyms> (1,049)
Chlorambucil

>  <Target> (1,049)
DNA/RNA Synthesis

>  <Form> (1,049)
Free Base

>  <CAS> (1,049)
305-03-3

>  <URL> (1,049)
http://www.selleckchem.com/products/chloroambucil.html

$$$$
Bambuterol HCl.cdx
csChFnd80/10092410252D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,050)
1050

>  <Formula> (1,050)
C18H30ClN3O5

>  <MolWeight> (1,050)
403.9009

>  <Cat> (1,050)
S4277

>  <Name> (1,050)
Bambuterol HCl

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
Adrenergic Receptor

>  <Form> (1,050)
Hydrochloride

>  <CAS> (1,050)
81732-46-9

>  <URL> (1,050)
http://www.selleckchem.com/products/bambuterol-hci.html

$$$$
Promethazine hydrochloride.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,051)
1051

>  <Formula> (1,051)
C17H21ClN2S

>  <MolWeight> (1,051)
320.88004

>  <Cat> (1,051)
S4293

>  <Name> (1,051)
Promethazine HCl

>  <Synonyms> (1,051)
N/A

>  <Target> (1,051)
Histamine Receptor

>  <Form> (1,051)
Hydrochloride

>  <CAS> (1,051)
58-33-3

>  <URL> (1,051)
http://www.selleckchem.com/products/promethazine-hcl.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/10092410252D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    0.8470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,052)
1052

>  <Formula> (1,052)
C14H23Cl2N3O2

>  <MolWeight> (1,052)
336.25732

>  <Cat> (1,052)
S4289

>  <Name> (1,052)
MetoclopraMide HCl

>  <Synonyms> (1,052)
N/A

>  <Target> (1,052)
Dopamine Receptor

>  <Form> (1,052)
Hydrochloride

>  <CAS> (1,052)
7232-21-5

>  <URL> (1,052)
http://www.selleckchem.com/products/metoclopramide-hcl.html

$$$$
Rotigotine.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,053)
1053

>  <Formula> (1,053)
C19H25NOS

>  <MolWeight> (1,053)
315.4729

>  <Cat> (1,053)
S4274

>  <Name> (1,053)
Rotigotine

>  <Synonyms> (1,053)
N/A

>  <Target> (1,053)
Dopamine Receptor

>  <Form> (1,053)
Free Base

>  <CAS> (1,053)
99755-59-6

>  <URL> (1,053)
http://www.selleckchem.com/products/rotigotine.html

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2811    3.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,054)
1054

>  <Formula> (1,054)
C21H28ClNO

>  <MolWeight> (1,054)
345.90612

>  <Cat> (1,054)
S4292

>  <Name> (1,054)
Diphenidol HCl

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
AChR

>  <Form> (1,054)
Hydrochloride

>  <CAS> (1,054)
3254-89-5

>  <URL> (1,054)
http://www.selleckchem.com/products/diphenidol-hcl.html

$$$$
Dicoumarol.cdx
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    4.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    4.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4246    1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9935    3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2721    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8511    5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149    4.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 15 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,055)
1055

>  <Formula> (1,055)
C19H12O6

>  <MolWeight> (1,055)
336.29498

>  <Cat> (1,055)
S4299

>  <Name> (1,055)
Dicoumarol

>  <Synonyms> (1,055)
Dicumarol

>  <Target> (1,055)
Others

>  <Form> (1,055)
Free Base

>  <CAS> (1,055)
66-76-2

>  <URL> (1,055)
http://www.selleckchem.com/products/dicoumarol.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/10092410252D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,056)
1056

>  <Formula> (1,056)
C13H22ClN3O

>  <MolWeight> (1,056)
271.78628

>  <Cat> (1,056)
S4294

>  <Name> (1,056)
Procainamide HCl

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
Sodium Channel

>  <Form> (1,056)
Hydrochloride

>  <CAS> (1,056)
614-39-1

>  <URL> (1,056)
http://www.selleckchem.com/products/procainamide-hcl.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/10092410252D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
1057

>  <Formula> (1,057)
C19H25ClN2O3

>  <MolWeight> (1,057)
364.8664

>  <Cat> (1,057)
S4291

>  <Name> (1,057)
Labetalol HCl

>  <Synonyms> (1,057)
N/A

>  <Target> (1,057)
Adrenergic Receptor

>  <Form> (1,057)
Hydrochloride

>  <CAS> (1,057)
32780-64-6

>  <URL> (1,057)
http://www.selleckchem.com/products/labetalol-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,058)
1058

>  <Formula> (1,058)
C14H10Cl2NNaO2

>  <MolWeight> (1,058)
318.13047

>  <Cat> (1,058)
S4295

>  <Name> (1,058)
Meclofenamate sodium

>  <Synonyms> (1,058)
N/A

>  <Target> (1,058)
COX

>  <Form> (1,058)
Sodium Salt

>  <CAS> (1,058)
6385-02-0

>  <URL> (1,058)
http://www.selleckchem.com/products/meclofenamate-sodium.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    7.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    8.9747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   10.4421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    6.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    8.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    8.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.4405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5484    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    2.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0076    1.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    3.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,059)
1059

>  <Formula> (1,059)
C17H17ClF6N2O

>  <MolWeight> (1,059)
414.7730992

>  <Cat> (1,059)
S4420

>  <Name> (1,059)
Mefloquine HCl

>  <Synonyms> (1,059)
N/A

>  <Target> (1,059)
Antifection

>  <Form> (1,059)
Hydrochloride

>  <CAS> (1,059)
51773-92-3

>  <URL> (1,059)
http://www.selleckchem.com/products/mefloquine-hcl.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/10092410252D

 86 85  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    9.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4913    6.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8323    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    7.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,060)
1060

>  <Formula> (1,060)
C64H110N6O16

>  <MolWeight> (1,060)
1219.5888

>  <Cat> (1,060)
S2199

>  <Name> (1,060)
Aliskiren Hemifumarate

>  <Synonyms> (1,060)
N/A

>  <Target> (1,060)
RAAS

>  <Form> (1,060)
fumarate salt

>  <CAS> (1,060)
173334-58-2

>  <URL> (1,060)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Bepotastine besilate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,061)
1061

>  <Formula> (1,061)
C27H31ClN2O6S

>  <MolWeight> (1,061)
547.06284

>  <Cat> (1,061)
S3037

>  <Name> (1,061)
Bepotastine Besilate

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
Histamine Receptor

>  <Form> (1,061)
Besilate salt

>  <CAS> (1,061)
190786-44-8

>  <URL> (1,061)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,062)
1062

>  <Formula> (1,062)
C24H25ClFN5O3

>  <MolWeight> (1,062)
485.9384032

>  <Cat> (1,062)
S1011

>  <Name> (1,062)
Afatinib (BIBW2992)

>  <Synonyms> (1,062)
N/A

>  <Target> (1,062)
EGFR

>  <Form> (1,062)
Free Base

>  <CAS> (1,062)
439081-18-2

>  <URL> (1,062)
http://www.selleckchem.com/products/BIBW2992.html

$$$$
Daptomycin.cdx
csChFnd80/10092410252D

115118  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,063)
1063

>  <Formula> (1,063)
C72H101N17O26

>  <MolWeight> (1,063)
1620.67064

>  <Cat> (1,063)
S1373

>  <Name> (1,063)
Daptomycin

>  <Synonyms> (1,063)
LY146032

>  <Target> (1,063)
Others

>  <Form> (1,063)
Free Base

>  <CAS> (1,063)
103060-53-3

>  <URL> (1,063)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
Doripenem Hydrate.cdx
csChFnd80/10092410252D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,064)
1064

>  <Formula> (1,064)
C15H26N4O7S2

>  <MolWeight> (1,064)
438.51954

>  <Cat> (1,064)
S1374

>  <Name> (1,064)
Doripenem Hydrate

>  <Synonyms> (1,064)
S-4661

>  <Target> (1,064)
Antifection

>  <Form> (1,064)
Hydrate

>  <CAS> (1,064)
364622-82-2

>  <URL> (1,064)
http://www.selleckchem.com/products/Doripenem-Hydrate.html

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,065)
1065

>  <Formula> (1,065)
C37H56F7N6O16P

>  <MolWeight> (1,065)
1004.8337234

>  <Cat> (1,065)
S3038

>  <Name> (1,065)
Fosaprepitant dimeglumine salt

>  <Synonyms> (1,065)
MK-0517

>  <Target> (1,065)
Others

>  <Form> (1,065)
dimeglumine salt

>  <CAS> (1,065)
265121-04-8

>  <URL> (1,065)
http://www.selleckchem.com/products/fosaprepitant.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,066)
1066

>  <Formula> (1,066)
C22H26ClF2NO4

>  <MolWeight> (1,066)
441.8959464

>  <Cat> (1,066)
S1549

>  <Name> (1,066)
Nebivolol HCl

>  <Synonyms> (1,066)
N/A

>  <Target> (1,066)
Adrenergic Receptor

>  <Form> (1,066)
Hydrochloride

>  <CAS> (1,066)
152520-56-4

>  <URL> (1,066)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,067)
1067

>  <Formula> (1,067)
C44H69NO12

>  <MolWeight> (1,067)
804.01816

>  <Cat> (1,067)
S5003

>  <Name> (1,067)
Tacrolimus (FK506)

>  <Synonyms> (1,067)
FR900506

>  <Target> (1,067)
mTOR

>  <Form> (1,067)
Free Base

>  <CAS> (1,067)
104987-11-3

>  <URL> (1,067)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,068)
1068

>  <Formula> (1,068)
C44H54CaF2N6O12S2

>  <MolWeight> (1,068)
1001.1373664

>  <Cat> (1,068)
S2169

>  <Name> (1,068)
Rosuvastatin Calcium

>  <Synonyms> (1,068)
ZD4522

>  <Target> (1,068)
HMG-CoA Reductase

>  <Form> (1,068)
Calcium salt

>  <CAS> (1,068)
147098-20-2

>  <URL> (1,068)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/10092410252D

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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 11  1  1  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
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 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  1 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29  5  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
  2 34  1  6  0  0  0
 28 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 40 46  1  1  0  0  0
 41 47  1  1  0  0  0
 44 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 24 56  1  6  0  0  0
 26 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  1  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 61 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  2  0  0  0  0
 63 68  1  1  0  0  0
 49 69  1  6  0  0  0
 69 70  1  0  0  0  0
 50 71  1  0  0  0  0
 55 72  1  0  0  0  0
 64 72  1  0  0  0  0
 72 73  1  6  0  0  0
M  END
>  <Mol_ID> (1,069)
1069

>  <Formula> (1,069)
C56H87NO16

>  <MolWeight> (1,069)
1030.28708

>  <Cat> (1,069)
S1044

>  <Name> (1,069)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (1,069)
N/A

>  <Target> (1,069)
mTOR

>  <Form> (1,069)
Free Base

>  <CAS> (1,069)
162635-04-3

>  <URL> (1,069)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/10092410252D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.3070    3.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7382    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    3.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4430    4.5516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2975    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    4.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6824    5.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6986    3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0892    5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3684    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4998    5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7790    5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9105    6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3211    6.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6003    5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7359    6.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7521    4.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    2.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3758    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.1020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    3.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2122    2.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  1  8  1  1  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  2 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
  2 31  1  1  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,070)
1070

>  <Formula> (1,070)
C26H44O9

>  <MolWeight> (1,070)
500.62216

>  <Cat> (1,070)
S4297

>  <Name> (1,070)
Mupirocin

>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
DNA/RNA Synthesis

>  <Form> (1,070)
Free Base

>  <CAS> (1,070)
12650-69-0

>  <URL> (1,070)
http://www.selleckchem.com/products/mupirocin.html

$$$$
Salmeterol xinafoate.cdx
csChFnd80/10092410252D

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.5870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4367    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8616    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9324    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3573    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
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 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 29  1  0  0  0  0
 33 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,071)
1071

>  <Formula> (1,071)
C36H45NO7

>  <MolWeight> (1,071)
603.745

>  <Cat> (1,071)
S4296

>  <Name> (1,071)
Salmeterol Xinafoate

>  <Synonyms> (1,071)
N/A

>  <Target> (1,071)
Adrenergic Receptor

>  <Form> (1,071)
xinafoate

>  <CAS> (1,071)
94749-08-3

>  <URL> (1,071)
http://www.selleckchem.com/products/salmeterol-xinafoate.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/10092410252D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5666   10.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   12.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3842    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1760    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,072)
1072

>  <Formula> (1,072)
C25H31N7O6

>  <MolWeight> (1,072)
525.55694

>  <Cat> (1,072)
S2018

>  <Name> (1,072)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (1,072)
N/A

>  <Target> (1,072)
FLT3

>  <Form> (1,072)
Free Base

>  <CAS> (1,072)
1291074-87-7

>  <URL> (1,072)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
Disopyramide Phosphate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,073)
1073

>  <Formula> (1,073)
C21H32N3O5P

>  <MolWeight> (1,073)
437.469641

>  <Cat> (1,073)
S4143

>  <Name> (1,073)
Pentoxyverine Citrate

>  <Synonyms> (1,073)
Carbetapentane Citrate

>  <Target> (1,073)
AChR

>  <Form> (1,073)
Citrate

>  <CAS> (1,073)
23142-01-0

>  <URL> (1,073)
http://www.selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,074)
1074

>  <Formula> (1,074)
C18H29ClN2O

>  <MolWeight> (1,074)
324.88866

>  <Cat> (1,074)
S4061

>  <Name> (1,074)
Levobupivacaine HCl

>  <Synonyms> (1,074)
N/A

>  <Target> (1,074)
Sodium Channel

>  <Form> (1,074)
Hydrochloride

>  <CAS> (1,074)
27262-48-2

>  <URL> (1,074)
http://www.selleckchem.com/products/lvobupivacaine-hcl.html

$$$$
Ketorolac.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,075)
1075

>  <Formula> (1,075)
C15H13NO3

>  <MolWeight> (1,075)
255.26862

>  <Cat> (1,075)
S1646

>  <Name> (1,075)
Ketorolac

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
COX

>  <Form> (1,075)
Free Base

>  <CAS> (1,075)
74103-07-4

>  <URL> (1,075)
http://www.selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

$$$$
ACILAC (lactulose).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,076)
1076

>  <Formula> (1,076)
C12H22O11

>  <MolWeight> (1,076)
342.29648

>  <Cat> (1,076)
S1511

>  <Name> (1,076)
Lactulose

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
Others

>  <Form> (1,076)
Free Base

>  <CAS> (1,076)
4618-18-2

>  <URL> (1,076)
http://www.selleckchem.com/products/Lactulose(Enulose).html

$$$$
PF-2341066.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,077)
1077

>  <Formula> (1,077)
C21H22Cl2FN5O

>  <MolWeight> (1,077)
450.3366832

>  <Cat> (1,077)
S1068

>  <Name> (1,077)
Crizotinib (PF-02341066)

>  <Synonyms> (1,077)
N/A 

>  <Target> (1,077)
c-Met, ALK

>  <Form> (1,077)
Free Base

>  <CAS> (1,077)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (1,077)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,078)
1078

>  <Formula> (1,078)
C29H36N6O6

>  <MolWeight> (1,078)
564.63274

>  <Cat> (1,078)
S2229

>  <Name> (1,078)
Eltrombopag olamine

>  <Synonyms> (1,078)
SB-497115-GR, SB497115

>  <Target> (1,078)
Thrombin

>  <Form> (1,078)
diolamine

>  <CAS> (1,078)
496775-62-3

>  <URL> (1,078)
http://www.selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,079)
1079

>  <Formula> (1,079)
C25H22N4O4

>  <MolWeight> (1,079)
442.46658

>  <Cat> (1,079)
S4502

>  <Name> (1,079)
Eltrombopag

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
Thrombin

>  <Form> (1,079)
Free Base

>  <CAS> (1,079)
496775-61-2

>  <URL> (1,079)
http://www.selleckchem.com/products/eltrombopag.html

$$$$
S4002.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,080)
1080

>  <Formula> (1,080)
C16H20F6N5O6P

>  <MolWeight> (1,080)
523.3240802

>  <Cat> (1,080)
S4002

>  <Name> (1,080)
Sitagliptin phosphate monohydrate

>  <Synonyms> (1,080)
MK-0431

>  <Target> (1,080)
DPP-4

>  <Form> (1,080)
phosphate &monohydrate

>  <CAS> (1,080)
654671-77-9

>  <URL> (1,080)
http://www.selleckchem.com/products/Sitagliptin.html

$$$$
S3027.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,081)
1081

>  <Formula> (1,081)
C30H30CaO8

>  <MolWeight> (1,081)
558.6324

>  <Cat> (1,081)
S3027

>  <Name> (1,081)
Fenoprofen calcium hydrate

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
Immunology & Inflammation related

>  <Form> (1,081)
Calcium dihydrate salt

>  <CAS> (1,081)
71720-56-4

>  <URL> (1,081)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
Sertaconazole nitrate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,082)
1082

>  <Formula> (1,082)
C20H16Cl3N3O4S

>  <MolWeight> (1,082)
500.78274

>  <Cat> (1,082)
S3161

>  <Name> (1,082)
Sertaconazole nitrate

>  <Synonyms> (1,082)
FI-7045

>  <Target> (1,082)
Antifection

>  <Form> (1,082)
Nitrate

>  <CAS> (1,082)
99592-39-9

>  <URL> (1,082)
http://www.selleckchem.com/products/sertaconazole-nitrate.html

$$$$
S4503.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,083)
1083

>  <Formula> (1,083)
C18H32CaN2O10

>  <MolWeight> (1,083)
476.53208

>  <Cat> (1,083)
S4503

>  <Name> (1,083)
Calcium D-Panthotenate

>  <Synonyms> (1,083)
D-Pantothenic Acid Calcium

>  <Target> (1,083)
Vitamin

>  <Form> (1,083)
Free Base

>  <CAS> (1,083)
137-08-6

>  <URL> (1,083)
http://www.selleckchem.com/products/calcium-d-panthotenate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/10092410252D

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  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 24  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
>  <Mol_ID> (1,084)
1084

>  <Formula> (1,084)
C32H34O10

>  <MolWeight> (1,084)
578.60636

>  <Cat> (1,084)
S2303

>  <Name> (1,084)
gossypol-Acetic acid

>  <Synonyms> (1,084)
Pogosin, AT101

>  <Target> (1,084)
Dehydrogenase

>  <Form> (1,084)
Acetate

>  <CAS> (1,084)
12542-36-8

>  <URL> (1,084)
http://www.selleckchem.com/products/Gossypol.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.4322    8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046    5.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    4.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1752    4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6416    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8541    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0665    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9784    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,085)
1085

>  <Formula> (1,085)
C21H28Cl2N6O2

>  <MolWeight> (1,085)
467.39202

>  <Cat> (1,085)
S1096

>  <Name> (1,085)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
HDAC

>  <Form> (1,085)
Dihydrochloride

>  <CAS> (1,085)
875320-31-3

>  <URL> (1,085)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,086)
1086

>  <Formula> (1,086)
C5H6N4OS

>  <MolWeight> (1,086)
170.19234

>  <Cat> (1,086)
S4504

>  <Name> (1,086)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (1,086)
N/A

>  <Target> (1,086)
DNA/RNA Synthesis

>  <Form> (1,086)
Monohydrate

>  <CAS> (1,086)
6112-76-1

>  <URL> (1,086)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,087)
1087

>  <Formula> (1,087)
C21H20ClNO5

>  <MolWeight> (1,087)
401.8402

>  <Cat> (1,087)
S1230

>  <Name> (1,087)
Flavopiridol (Alvocidib)

>  <Synonyms> (1,087)
NSC 649890 HCl,HMR-1275

>  <Target> (1,087)
CDK

>  <Form> (1,087)
Free Base

>  <CAS> (1,087)
146426-40-6

>  <URL> (1,087)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/10092410252D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,088)
1088

>  <Formula> (1,088)
C32H37NO8

>  <MolWeight> (1,088)
563.63808

>  <Cat> (1,088)
S1238

>  <Name> (1,088)
Tamoxifen

>  <Synonyms> (1,088)
10540-29-1

>  <Target> (1,088)
Estrogen/progestogen Receptor

>  <Form> (1,088)
Free Base

>  <CAS> (1,088)
ICI 46474

>  <URL> (1,088)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/10092410252D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3623    5.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,089)
1089

>  <Formula> (1,089)
C46H60N4O13S

>  <MolWeight> (1,089)
909.0526

>  <Cat> (1,089)
S4505

>  <Name> (1,089)
Vinblastine sulfate

>  <Synonyms> (1,089)
NSC49842

>  <Target> (1,089)
Microtubule Associated

>  <Form> (1,089)
Free Base

>  <CAS> (1,089)
143-67-9

>  <URL> (1,089)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,090)
1090

>  <Formula> (1,090)
C4H6N4O3S2

>  <MolWeight> (1,090)
222.24544

>  <Cat> (1,090)
S4506

>  <Name> (1,090)
Acetazolamide

>  <Synonyms> (1,090)
Diamox

>  <Target> (1,090)
Carbonic Anhydrase

>  <Form> (1,090)
Free Base

>  <CAS> (1,090)
59-66-5

>  <URL> (1,090)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,091)
1091

>  <Formula> (1,091)
C21H30O3

>  <MolWeight> (1,091)
330.4611

>  <Cat> (1,091)
S4507

>  <Name> (1,091)
17-Hydroxyprogesterone

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
Estrogen/progestogen Receptor

>  <Form> (1,091)
Free Base

>  <CAS> (1,091)
68-96-2

>  <URL> (1,091)
http://www.selleckchem.com/products/17-hydroxyprogesterone.html

$$$$
Chloroxylenol.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,092)
1092

>  <Formula> (1,092)
C8H9ClO

>  <MolWeight> (1,092)
156.60946

>  <Cat> (1,092)
S4518

>  <Name> (1,092)
Chloroxylenol

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
Antifection

>  <Form> (1,092)
Free Base

>  <CAS> (1,092)
88-04-0

>  <URL> (1,092)
http://www.selleckchem.com/products/chloroxylenol.html

$$$$
Cefotaxime sodium.cdx
csChFnd80/10092410252D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.7458    4.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9570    3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9620    6.3353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    6.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    5.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1657    1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    1.4234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9921    6.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    7.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    8.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    7.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    5.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    8.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    7.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    5.7022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   10.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834    6.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159    1.2189    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
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 17 20  1  0  0  0  0
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 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
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 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,093)
1093

>  <Formula> (1,093)
C16H16N5NaO7S2

>  <MolWeight> (1,093)
477.44731

>  <Cat> (1,093)
S4517

>  <Name> (1,093)
Cefotaxime sodium

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
Antifection

>  <Form> (1,093)
Sodium Salt

>  <CAS> (1,093)
64485-93-4

>  <URL> (1,093)
http://www.selleckchem.com/products/cefotaxime-sodium.html

$$$$
4-Aminobenzoic acid.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,094)
1094

>  <Formula> (1,094)
C7H7NO2

>  <MolWeight> (1,094)
137.13598

>  <Cat> (1,094)
S4510

>  <Name> (1,094)
4-Aminobenzoic acid

>  <Synonyms> (1,094)
para-Aminobenzoic acid

>  <Target> (1,094)
Others

>  <Form> (1,094)
Free Base

>  <CAS> (1,094)
150-13-0

>  <URL> (1,094)
http://www.selleckchem.com/products/4-aminobenzoic-acid.html

$$$$
Fenofibric acid.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,095)
1095

>  <Formula> (1,095)
C17H15ClO4

>  <MolWeight> (1,095)
318.7516

>  <Cat> (1,095)
S4527

>  <Name> (1,095)
Fenofibric acid

>  <Synonyms> (1,095)
NSC 281318, Trilipix, FNF acid

>  <Form> (1,095)
Free Base

>  <CAS> (1,095)
42017-89-0

>  <URL> (1,095)
http://www.selleckchem.com/products/fenofibric-acid.html

$$$$
Fenbufen.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,096)
1096

>  <Formula> (1,096)
C16H14O3

>  <MolWeight> (1,096)
254.28056

>  <Cat> (1,096)
S4526

>  <Name> (1,096)
Fenbufen

>  <Synonyms> (1,096)
Lederfen, CL-82204

>  <Target> (1,096)
COX

>  <Form> (1,096)
Free Base

>  <CAS> (1,096)
36330-85-5

>  <URL> (1,096)
http://www.selleckchem.com/products/fenbufen.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/10092410252D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201    7.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4853    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9143    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,097)
1097

>  <Formula> (1,097)
C23H36N4O10S2

>  <MolWeight> (1,097)
592.68274

>  <Cat> (1,097)
S4007

>  <Name> (1,097)
Pentamidine isethionate

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
Others

>  <Form> (1,097)
Free Base

>  <CAS> (1,097)
140-64-7

>  <URL> (1,097)
http://www.selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,098)
1098

>  <Formula> (1,098)
C17H18N3NaO3S

>  <MolWeight> (1,098)
367.39789

>  <Cat> (1,098)
S2233

>  <Name> (1,098)
Esomeprazole sodium

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
ATPase

>  <Form> (1,098)
Sodium salt

>  <CAS> (1,098)
161796-78-7

>  <URL> (1,098)
http://www.selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/10092410252D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8016    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,099)
1099

>  <Formula> (1,099)
C34H36MgN6O6S2

>  <MolWeight> (1,099)
713.12124

>  <Cat> (1,099)
S1743

>  <Name> (1,099)
NEXIUM (esomeprazole magnesium)

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
Proton Pump

>  <Form> (1,099)
Magnesium salt

>  <CAS> (1,099)
161973-10-0

>  <URL> (1,099)
http://www.selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
i-Inositol.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,100)
1100

>  <Formula> (1,100)
C6H12O6

>  <MolWeight> (1,100)
180.15588

>  <Cat> (1,100)
S4530

>  <Name> (1,100)
i-Inositol

>  <Synonyms> (1,100)
myo-inositol

>  <Target> (1,100)
Others

>  <Form> (1,100)
Free Base

>  <CAS> (1,100)
87-89-8

>  <URL> (1,100)
http://www.selleckchem.com/products/i-inositol.html

$$$$
Furazolidone.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,101)
1101

>  <Formula> (1,101)
C8H7N3O5

>  <MolWeight> (1,101)
225.15828

>  <Cat> (1,101)
S4528

>  <Name> (1,101)
Furazolidone

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
Antifection

>  <Form> (1,101)
Free Base

>  <CAS> (1,101)
67-45-8

>  <URL> (1,101)
http://www.selleckchem.com/products/furazolidone.html

$$$$

csChFnd80/10092410252D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,102)
1102

>  <Formula> (1,102)
C6H13Li3O11

>  <MolWeight> (1,102)
281.98382

>  <Cat> (1,102)
S4519

>  <Name> (1,102)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (1,102)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (1,102)
Others

>  <Form> (1,102)
Free Base

>  <CAS> (1,102)
6080-58-6

>  <URL> (1,102)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,103)
1103

>  <Formula> (1,103)
C11H13N3O

>  <MolWeight> (1,103)
203.24042

>  <Cat> (1,103)
S4509

>  <Name> (1,103)
4-Aminoantipyrine

>  <Synonyms> (1,103)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoanti

>  <Target> (1,103)
Orhers

>  <Form> (1,103)
Free Base

>  <CAS> (1,103)
30505

>  <URL> (1,103)
http://www.selleckchem.com/products/4-aminoantipyrine.html

$$$$
Ethylparaben.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,104)
1104

>  <Formula> (1,104)
C9H10O3

>  <MolWeight> (1,104)
166.1739

>  <Cat> (1,104)
S4525

>  <Name> (1,104)
Ethylparaben

>  <Synonyms> (1,104)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (1,104)
Antifection

>  <Form> (1,104)
Free Base

>  <CAS> (1,104)
120-47-8

>  <URL> (1,104)
http://www.selleckchem.com/products/ethylparaben.html

$$$$
Iopamidol.cdx
csChFnd80/10092410252D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0623    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    8.4001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6997    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    9.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,105)
1105

>  <Formula> (1,105)
C17H22I3N3O8

>  <MolWeight> (1,105)
777.08529

>  <Cat> (1,105)
S4532

>  <Name> (1,105)
Iopamidol

>  <Synonyms> (1,105)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast

>  <Target> (1,105)
Others

>  <Form> (1,105)
Free Base

>  <CAS> (1,105)
60166-93-0

>  <URL> (1,105)
http://www.selleckchem.com/products/iopamidol.html

$$$$
Nitrofurantoin.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    4.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    6.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    5.4267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5015    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    4.1448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,106)
1106

>  <Formula> (1,106)
C8H6N4O5

>  <MolWeight> (1,106)
238.15704

>  <Cat> (1,106)
S4536

>  <Name> (1,106)
Nitrofurantoin

>  <Synonyms> (1,106)
Macrodantin, Furadantine, Furadonine

>  <Target> (1,106)
Antifection

>  <Form> (1,106)
Free Base

>  <CAS> (1,106)
67-20-9

>  <URL> (1,106)
http://www.selleckchem.com/products/nitrofurantoin.html

$$$$
Dehydroacetic acid.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,107)
1107

>  <Formula> (1,107)
C8H8O4

>  <MolWeight> (1,107)
168.14672

>  <Cat> (1,107)
S4522

>  <Name> (1,107)
Dehydroacetic acid

>  <Synonyms> (1,107)
Biocide 470F, Methylacetopyronone

>  <Target> (1,107)
Antifection

>  <Form> (1,107)
Free Base

>  <CAS> (1,107)
520-45-6

>  <URL> (1,107)
http://www.selleckchem.com/products/dehydroacetic-acid.html

$$$$
Acetylleucine.cdx
csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,108)
1108

>  <Formula> (1,108)
C8H15NO3

>  <MolWeight> (1,108)
173.2096

>  <Cat> (1,108)
S4514

>  <Name> (1,108)
Acetylleucine

>  <Synonyms> (1,108)
N-acetyl-L-leucine

>  <Target> (1,108)
Others

>  <Form> (1,108)
Free Base

>  <CAS> (1,108)
99-15-0

>  <URL> (1,108)
http://www.selleckchem.com/products/acetylleucine.html

$$$$
Aceglutamide.cdx
csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,109)
1109

>  <Formula> (1,109)
C7H12N2O4

>  <MolWeight> (1,109)
188.18118

>  <Cat> (1,109)
S4512

>  <Name> (1,109)
Aceglutamide

>  <Synonyms> (1,109)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (1,109)
Others

>  <Form> (1,109)
Free Base

>  <CAS> (1,109)
2490-97-3

>  <URL> (1,109)
http://www.selleckchem.com/products/aceglutamide.html

$$$$
Bithionol.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,110)
1110

>  <Formula> (1,110)
C12H6Cl4O2S

>  <MolWeight> (1,110)
356.05184

>  <Cat> (1,110)
S4552

>  <Name> (1,110)
Bithionol

>  <Synonyms> (1,110)
Actamer

>  <Target> (1,110)
cAMP

>  <Form> (1,110)
Free Base

>  <CAS> (1,110)
97-18-7

>  <URL> (1,110)
http://www.selleckchem.com/products/bithionol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/10092410252D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,111)
1111

>  <Formula> (1,111)
CH7ClN4

>  <MolWeight> (1,111)
110.54608

>  <Cat> (1,111)
S4548

>  <Name> (1,111)
Aminoguanidine (hydrochloride)

>  <Synonyms> (1,111)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,111)
Others

>  <Form> (1,111)
hydrochloride

>  <CAS> (1,111)
1937-19-5

>  <URL> (1,111)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/10092410252D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,112)
1112

>  <Formula> (1,112)
C16H29N3O8

>  <MolWeight> (1,112)
391.41676

>  <Cat> (1,112)
S4564

>  <Name> (1,112)
Diethylcarbamazine (citrate)

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
Antifection

>  <Form> (1,112)
Free Base

>  <CAS> (1,112)
1642-54-2

>  <URL> (1,112)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Danthron.cdx
csChFnd80/10092410252D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,113)
1113

>  <Formula> (1,113)
C14H8O4

>  <MolWeight> (1,113)
240.21092

>  <Cat> (1,113)
S4561

>  <Name> (1,113)
Danthron

>  <Synonyms> (1,113)
chrysazin, Antrapurol

>  <Target> (1,113)
Others

>  <Form> (1,113)
Free Base

>  <CAS> (1,113)
117-10-2

>  <URL> (1,113)
http://www.selleckchem.com/products/danthron.html

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0702    3.6253    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7702    4.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    4.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    7.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    7.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    5.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    6.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    0.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,114)
1114

>  <Formula> (1,114)
C20H32ClNO

>  <MolWeight> (1,114)
337.92718

>  <Cat> (1,114)
S4542

>  <Name> (1,114)
Trihexyphenidyl hydrochloride

>  <Synonyms> (1,114)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,114)
AChR

>  <Form> (1,114)
hydrochloride

>  <CAS> (1,114)
52-49-3

>  <URL> (1,114)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/10092410252D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    8.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    9.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,115)
1115

>  <Formula> (1,115)
C14H24Cl2N2O3

>  <MolWeight> (1,115)
339.25796

>  <Cat> (1,115)
S4543

>  <Name> (1,115)
Trimetazidine dihydrochloride

>  <Synonyms> (1,115)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,115)
Others

>  <Form> (1,115)
Dihydrochloride

>  <CAS> (1,115)
13171-25-0

>  <URL> (1,115)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/10092410252D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,116)
1116

>  <Formula> (1,116)
C16H14F2N3NaO4S

>  <MolWeight> (1,116)
405.3516364

>  <Cat> (1,116)
S4538

>  <Name> (1,116)
Pantoprazole sodium

>  <Synonyms> (1,116)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,116)
Proton Pump

>  <Form> (1,116)
Free Base

>  <CAS> (1,116)
138786-67-1

>  <URL> (1,116)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,117)
1117

>  <Formula> (1,117)
C7H6O3

>  <MolWeight> (1,117)
138.12074

>  <Cat> (1,117)
S4539

>  <Name> (1,117)
Salicylic acid

>  <Synonyms> (1,117)
2-Hydroxybenzoic acid

>  <Target> (1,117)
COX

>  <Form> (1,117)
Free Base

>  <CAS> (1,117)
69-72-7

>  <URL> (1,117)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,118)
1118

>  <Formula> (1,118)
C16H18ClN3S

>  <MolWeight> (1,118)
319.85222

>  <Cat> (1,118)
S4535

>  <Name> (1,118)
Methylene Blue

>  <Synonyms> (1,118)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,118)
Others

>  <Form> (1,118)
Free Base

>  <CAS> (1,118)
61-73-4

>  <URL> (1,118)
http://www.selleckchem.com/products/methylene-blue.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,119)
1119

>  <Formula> (1,119)
C12H18O2

>  <MolWeight> (1,119)
194.27012

>  <Cat> (1,119)
S4571

>  <Name> (1,119)
Hexylresorcinol

>  <Synonyms> (1,119)
4-Hexylresorcinol

>  <Target> (1,119)
Tyrosinase

>  <Form> (1,119)
Free Base

>  <CAS> (1,119)
136-77-6

>  <URL> (1,119)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$

csChFnd80/10092410252D

 32 33  0  0  0  0  0  0  0  0999 V2000
   13.1579    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605    2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3836    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9321    0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5810    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5819    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7822    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2141    6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0095    3.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7651    1.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8441    3.6511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4068    6.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6082    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4230    8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6448    9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8463    8.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0728    9.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5080    8.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,120)
1120

>  <Formula> (1,120)
C22H28Cl2F3N3OS

>  <MolWeight> (1,120)
510.4434296

>  <Cat> (1,120)
S4569

>  <Name> (1,120)
Fluphenazine (dihydrochloride)

>  <Synonyms> (1,120)
Prolixin

>  <Target> (1,120)
Dopamine Receptor

>  <Form> (1,120)
dihydrochloride

>  <CAS> (1,120)
146-56-5

>  <URL> (1,120)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,121)
1121

>  <Formula> (1,121)
C9H19NO4

>  <MolWeight> (1,121)
205.25146

>  <Cat> (1,121)
S4566

>  <Name> (1,121)
DL-Panthenol

>  <Synonyms> (1,121)
DL-Pantothenol, DL-Pantothenyl alcohol

>  <Target> (1,121)
Others

>  <Form> (1,121)
Free Base

>  <CAS> (1,121)
16485-10-2

>  <URL> (1,121)
http://www.selleckchem.com/products/dl-panthenol.html

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/10092410252D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6213    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    1.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    5.5870    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4099    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,122)
1122

>  <Formula> (1,122)
C9H5I2NO

>  <MolWeight> (1,122)
396.95104

>  <Cat> (1,122)
S4565

>  <Name> (1,122)
Diiodohydroxyquinoline

>  <Synonyms> (1,122)
Iodoquinol

>  <Target> (1,122)
Antifection

>  <Form> (1,122)
Free Base

>  <CAS> (1,122)
83-73-8

>  <URL> (1,122)
http://www.selleckchem.com/products/diiodohydroxyquinoline.html

$$$$
S4559 Cloxiquine.cdx
csChFnd80/10092410252D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,123)
1123

>  <Formula> (1,123)
C9H6ClNO

>  <MolWeight> (1,123)
179.60304

>  <Cat> (1,123)
S4559

>  <Name> (1,123)
Cloxiquine

>  <Synonyms> (1,123)
5-Chloro-8-quinolinol, Dermofungin|

>  <Target> (1,123)
Antifection

>  <Form> (1,123)
Free Base

>  <CAS> (1,123)
130-16-5

>  <URL> (1,123)
http://www.selleckchem.com/products/cloxiquine.html

$$$$
S4558 Citiolone.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    2.1644    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4131    2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    3.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    4.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,124)
1124

>  <Formula> (1,124)
C6H9NO2S

>  <MolWeight> (1,124)
159.20616

>  <Cat> (1,124)
S4558

>  <Name> (1,124)
Citiolone

>  <Synonyms> (1,124)
N/A

>  <Target> (1,124)
Others

>  <Form> (1,124)
Free Base

>  <CAS> (1,124)
1195-16-0

>  <URL> (1,124)
http://www.selleckchem.com/products/citiolone.html

$$$$
S4556 Carzenide.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.4038    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    7.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    7.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,125)
1125

>  <Formula> (1,125)
C7H7NO4S

>  <MolWeight> (1,125)
201.19978

>  <Cat> (1,125)
S4556

>  <Name> (1,125)
Carzenide

>  <Synonyms> (1,125)
4-Sulfamoylbenzoic acid

>  <Target> (1,125)
Others

>  <Form> (1,125)
Free Base

>  <CAS> (1,125)
138-41-0

>  <URL> (1,125)
http://www.selleckchem.com/products/carzenide.html

$$$$
S4553 Bronopol.cdx
csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.3523    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,126)
1126

>  <Formula> (1,126)
C3H6BrNO4

>  <MolWeight> (1,126)
199.98804

>  <Cat> (1,126)
S4553

>  <Name> (1,126)
Bronopol

>  <Synonyms> (1,126)
N/A

>  <Target> (1,126)
Antifection

>  <Form> (1,126)
Free Base

>  <CAS> (1,126)
52-51-7

>  <URL> (1,126)
http://www.selleckchem.com/products/bronopol.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/10092410252D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,127)
1127

>  <Formula> (1,127)
C10H16O

>  <MolWeight> (1,127)
152.23344

>  <Cat> (1,127)
S4516

>  <Name> (1,127)
(+)-Camphor

>  <Synonyms> (1,127)
N/A

>  <Target> (1,127)
TRPV

>  <Form> (1,127)
Free Base

>  <CAS> (1,127)
464-49-3

>  <URL> (1,127)
http://www.selleckchem.com/products/camphor.html

$$$$
S4594 Cephalothin.cdx
csChFnd80/10092410252D

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.3513    2.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    4.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5792    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    4.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5671    4.9696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    5.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416    4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9490    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    0.0797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5956    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1623    2.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2333    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5865    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7623    4.2290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,128)
1128

>  <Formula> (1,128)
C16H15N2NaO6S2

>  <MolWeight> (1,128)
418.41987

>  <Cat> (1,128)
S4594

>  <Name> (1,128)
Cephalothin

>  <Synonyms> (1,128)
Cefalotin

>  <Target> (1,128)
Antifection

>  <Form> (1,128)
Free Base

>  <CAS> (1,128)
58-71-9

>  <URL> (1,128)
http://www.selleckchem.com/products/cephalothin.html

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.5829    6.0647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2530    5.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3672    4.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204    7.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    7.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0109    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    3.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448    8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    7.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    3.5122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.2425    5.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0498    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4549    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2323    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0304    4.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  1  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  6  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,129)
1129

>  <Formula> (1,129)
C23H29ClO4

>  <MolWeight> (1,129)
404.92696

>  <Cat> (1,129)
S4593

>  <Name> (1,129)
Chlormadinone acetate

>  <Synonyms> (1,129)
Gestafortin

>  <Target> (1,129)
Estrogen/progestogen

>  <Form> (1,129)
Free Base

>  <CAS> (1,129)
302-22-7

>  <URL> (1,129)
http://www.selleckchem.com/products/chlormadinone-acetate.html

$$$$
Terpin (hydrate).cdx
csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.1758    1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    2.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    2.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974    3.4865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1761    3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747    4.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,130)
1130

>  <Formula> (1,130)
C10H22O3

>  <MolWeight> (1,130)
190.27988

>  <Cat> (1,130)
S4577

>  <Name> (1,130)
Terpin (hydrate)

>  <Synonyms> (1,130)
N/A

>  <Target> (1,130)
Others

>  <Form> (1,130)
hydrate

>  <CAS> (1,130)
201256

>  <URL> (1,130)
http://www.selleckchem.com/products/terpin-hydrate.html

$$$$
Xylitol.cdx
csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,131)
1131

>  <Formula> (1,131)
C5H12O5

>  <MolWeight> (1,131)
152.14578

>  <Cat> (1,131)
S4546

>  <Name> (1,131)
Xylitol

>  <Synonyms> (1,131)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (1,131)
Others

>  <Form> (1,131)
Free Base

>  <CAS> (1,131)
87-99-0

>  <URL> (1,131)
http://www.selleckchem.com/products/xylitol.html

$$$$
Urethane.cdx
csChFnd80/10092410252D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
1132

>  <Formula> (1,132)
C3H7NO2

>  <MolWeight> (1,132)
89.09318

>  <Cat> (1,132)
S4544

>  <Name> (1,132)
Urethane

>  <Synonyms> (1,132)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,132)
Others

>  <Form> (1,132)
Free Base

>  <CAS> (1,132)
51-79-6

>  <URL> (1,132)
http://www.selleckchem.com/products/urethane.html

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/10092410252D

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.6428    5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    7.2724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0636    6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    8.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    6.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    7.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    8.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    6.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    8.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   10.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   10.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   11.4570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4138   12.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   10.7487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2824    4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7101    7.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112    6.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9225    7.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112    6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8114    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0113    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    1.4355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
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  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 32 33  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 39 44  2  0  0  0  0
 32 39  1  0  0  0  0
 28 30  1  0  0  0  0
 25 28  1  0  0  0  0
 12 24  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,133)
1133

>  <Formula> (1,133)
C36H42ClN3O6

>  <MolWeight> (1,133)
648.18818

>  <Cat> (1,133)
S4597

>  <Name> (1,133)
Lercanidipine (hydrochloride)

>  <Synonyms> (1,133)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (1,133)
Calcium Channel

>  <Form> (1,133)
hydrochloride

>  <CAS> (1,133)
132866-11-6

>  <URL> (1,133)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

$$$$
S4596 Cefixime.cdx
csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6620    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698    4.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8680    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8919    4.9017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985    4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    5.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    7.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    6.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    7.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    4.2492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    8.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3661    9.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3561    8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3168    5.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
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  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,134)
1134

>  <Formula> (1,134)
C16H15N5O7S2

>  <MolWeight> (1,134)
453.4496

>  <Cat> (1,134)
S4596

>  <Name> (1,134)
Cefixime

>  <Synonyms> (1,134)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,134)
Antifection

>  <Form> (1,134)
Free Base

>  <CAS> (1,134)
79350-37-1

>  <URL> (1,134)
http://www.selleckchem.com/products/cefixime.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6425    3.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462    2.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4506    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    2.0362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    1.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460    1.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351    6.2405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3643    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.4357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044    2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169    0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    3.5420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    5.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5878    2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976    0.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    6.2429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,135)
1135

>  <Formula> (1,135)
C14H13N8NaO4S3

>  <MolWeight> (1,135)
476.48899

>  <Cat> (1,135)
S4595

>  <Name> (1,135)
Cefazolin Sodium

>  <Synonyms> (1,135)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,135)
Antifection

>  <Form> (1,135)
Sodium Salt

>  <CAS> (1,135)
27164-46-1

>  <URL> (1,135)
http://www.selleckchem.com/products/cefazolin-sodium.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,136)
1136

>  <Formula> (1,136)
C9H6N2O3

>  <MolWeight> (1,136)
190.15554

>  <Cat> (1,136)
S4591

>  <Name> (1,136)
Nitroxoline

>  <Synonyms> (1,136)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (1,136)
Topoisomerase

>  <Form> (1,136)
Free Base

>  <CAS> (1,136)
4008-48-4

>  <URL> (1,136)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4587 Dithranol.cdx
csChFnd80/10092410252D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.9269    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,137)
1137

>  <Formula> (1,137)
C6H10N4

>  <MolWeight> (1,137)
138.1704

>  <Cat> (1,137)
S4587

>  <Name> (1,137)
Pentylenetetrazol

>  <Synonyms> (1,137)
	Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (1,137)
GABA Receptor

>  <Form> (1,137)
Free Base

>  <CAS> (1,137)
54-95-5

>  <URL> (1,137)
http://www.selleckchem.com/products/pentylenetetrazol.html

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6711    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    8.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    7.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    9.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5746    7.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    9.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   10.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845    8.6138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    3.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,138)
1138

>  <Formula> (1,138)
C13H13N3O5S2

>  <MolWeight> (1,138)
355.38942

>  <Cat> (1,138)
S4585

>  <Name> (1,138)
Succinylsulfathiazole

>  <Synonyms> (1,138)
Succinylsulphathiazole

>  <Target> (1,138)
Antifection

>  <Form> (1,138)
Free Base

>  <CAS> (1,138)
116-43-8

>  <URL> (1,138)
http://www.selleckchem.com/products/succinylsulfathiazole.html

$$$$
S4584 Butylparaben.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6474    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,139)
1139

>  <Formula> (1,139)
C11H14O3

>  <MolWeight> (1,139)
194.22706

>  <Cat> (1,139)
S4584

>  <Name> (1,139)
Butylparaben

>  <Synonyms> (1,139)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (1,139)
Antifection

>  <Form> (1,139)
Free Base

>  <CAS> (1,139)
94-26-8

>  <URL> (1,139)
http://www.selleckchem.com/products/butylparaben.html

$$$$
S4583 Butamben.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,140)
1140

>  <Formula> (1,140)
C11H15NO2

>  <MolWeight> (1,140)
193.2423

>  <Cat> (1,140)
S4583

>  <Name> (1,140)
Butamben

>  <Synonyms> (1,140)
Butyl 4-aminobenzoate

>  <Target> (1,140)
Others

>  <Form> (1,140)
Free Base

>  <CAS> (1,140)
94-25-7

>  <URL> (1,140)
http://www.selleckchem.com/products/butamben.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,141)
1141

>  <Formula> (1,141)
C13H12N2O3S

>  <MolWeight> (1,141)
276.31098

>  <Cat> (1,141)
S4576

>  <Name> (1,141)
Sulfabenzamide

>  <Synonyms> (1,141)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,141)
Antifection

>  <Form> (1,141)
Free Base

>  <CAS> (1,141)
127-71-9

>  <URL> (1,141)
http://www.selleckchem.com/products/sulfabenzamide.html

$$$$
Cefuroxime sodium.cdx
csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.2743    6.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    6.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    3.9651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6742    4.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6738    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    8.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    8.8543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6713    7.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    3.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6464    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4491    2.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3611    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2627    4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6230    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    6.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    6.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    8.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    8.8879    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6472    3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  6 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,142)
1142

>  <Formula> (1,142)
C16H15N4NaO8S

>  <MolWeight> (1,142)
446.36707

>  <Cat> (1,142)
S4620

>  <Name> (1,142)
Cefuroxime sodium

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
Antifection

>  <Form> (1,142)
Sodium Salt

>  <CAS> (1,142)
56238-63-2

>  <URL> (1,142)
http://www.selleckchem.com/products/cefuroxime-sodium.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/10092410252D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8175    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    2.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    0.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    3.1559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,143)
1143

>  <Formula> (1,143)
C20H27ClN2O4

>  <MolWeight> (1,143)
394.89238

>  <Cat> (1,143)
S4619

>  <Name> (1,143)
Itopride hydrochloride

>  <Synonyms> (1,143)
Ganaton, HSR803

>  <Target> (1,143)
AChR

>  <Form> (1,143)
hydrochloride

>  <CAS> (1,143)
122892-31-3

>  <URL> (1,143)
http://www.selleckchem.com/products/itopride-hydrochloride.html

$$$$

csChFnd80/10092410252D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,144)
1144

>  <Formula> (1,144)
C20H28Cl3N3O3

>  <MolWeight> (1,144)
464.81362

>  <Cat> (1,144)
S4589

>  <Name> (1,144)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (1,144)
N/A

>  <Target> (1,144)
Transferase,Histone

>  <Form> (1,144)
dihydrochloride dihydrate

>  <CAS> (1,144)
6398-98-7

>  <URL> (1,144)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3905    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    7.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    5.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    7.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
 11  7  2  0  0  0  0
 19  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 17  1  0  0  0  0
 20 10  1  0  0  0  0
 10 18  1  0  0  0  0
 21 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,145)
1145

>  <Formula> (1,145)
C19H21N3O

>  <MolWeight> (1,145)
307.38954

>  <Cat> (1,145)
S4625

>  <Name> (1,145)
Alcaftadine

>  <Synonyms> (1,145)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (1,145)
Histamine Receptor

>  <Form> (1,145)
Free Base

>  <CAS> (1,145)
147084-10-4

>  <URL> (1,145)
http://www.selleckchem.com/products/alcaftadine.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,146)
1146

>  <Formula> (1,146)
C8H7ClN2O2S

>  <MolWeight> (1,146)
230.67138

>  <Cat> (1,146)
S4630

>  <Name> (1,146)
Diazoxide

>  <Synonyms> (1,146)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,146)
Potassium Channel

>  <Form> (1,146)
Free Base

>  <CAS> (1,146)
364-98-7

>  <URL> (1,146)
http://www.selleckchem.com/products/diazoxide.html

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/10092410252D

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    7.0003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2936    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5061    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,147)
1147

>  <Formula> (1,147)
C23H21ClO3

>  <MolWeight> (1,147)
380.86404

>  <Cat> (1,147)
S4629

>  <Name> (1,147)
Chlorotrianisene

>  <Synonyms> (1,147)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,147)
Estrogen/progestogen Receptor

>  <Form> (1,147)
Free Base

>  <CAS> (1,147)
569-57-3

>  <URL> (1,147)
http://www.selleckchem.com/products/chlorotrianisene.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8486    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,148)
1148

>  <Formula> (1,148)
C23H20N2O3S

>  <MolWeight> (1,148)
404.4815

>  <Cat> (1,148)
S4628

>  <Name> (1,148)
(+/-)-Sulfinpyrazone

>  <Synonyms> (1,148)
G-28315, NSC 75925

>  <Target> (1,148)
COX

>  <Form> (1,148)
Free Base

>  <CAS> (1,148)
57-96-5

>  <URL> (1,148)
http://www.selleckchem.com/products/sulfinpyrazone.html

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.1838    2.1437    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6200    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4892    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    2.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,149)
1149

>  <Formula> (1,149)
C7H11NO2

>  <MolWeight> (1,149)
141.16774

>  <Cat> (1,149)
S4626

>  <Name> (1,149)
Ethosuximide

>  <Synonyms> (1,149)
N/A

>  <Target> (1,149)
Calcium Channel

>  <Form> (1,149)
Free Base

>  <CAS> (1,149)
77-67-8

>  <URL> (1,149)
http://www.selleckchem.com/products/ethosuximide.html

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6362    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    5.4602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0906    5.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    7.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    8.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6484    7.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
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  1 11  2  0  0  0  0
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M  END
>  <Mol_ID> (1,150)
1150

>  <Formula> (1,150)
C17H20ClNO6S

>  <MolWeight> (1,150)
401.8618

>  <Cat> (1,150)
S4618

>  <Name> (1,150)
Fenoldopam (mesylate)

>  <Synonyms> (1,150)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (1,150)
Dopamine Receptor

>  <Form> (1,150)
mesylate

>  <CAS> (1,150)
67227-57-0

>  <URL> (1,150)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

$$$$
S4640 Lesinurad.cdx
csChFnd80/10092410252D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2704    7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4641    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8890    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 11 20  2  0  0  0  0
 15 20  1  0  0  0  0
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 14 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,151)
1151

>  <Formula> (1,151)
C17H14BrN3O2S

>  <MolWeight> (1,151)
404.28096

>  <Cat> (1,151)
S4640

>  <Name> (1,151)
Lesinurad

>  <Synonyms> (1,151)
RDEA 594, RDEA-594, RDEA594

>  <Target> (1,151)
Others

>  <Form> (1,151)
Free Base

>  <CAS> (1,151)
878672-00-5

>  <URL> (1,151)
http://www.selleckchem.com/products/lesinurad.html

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9188    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5442    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603    1.0706    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832    2.6748    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (1,152)
1152

>  <Formula> (1,152)
C21H22ClNR

>  <MolWeight> (1,152)
323.85908

>  <Cat> (1,152)
S4635

>  <Name> (1,152)
Cyproheptadine hydrochloride

>  <Synonyms> (1,152)
Periactin hydrochloride, Peritol

>  <Target> (1,152)
5-HT Receptor

>  <Form> (1,152)
Hydrochloride Sesquihydrate

>  <CAS> (1,152)
41354-29-4

>  <URL> (1,152)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

$$$$
S4612 Dapson.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
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 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,153)
1153

>  <Formula> (1,153)
C12H12N2O2S

>  <MolWeight> (1,153)
248.30088

>  <Cat> (1,153)
S4612

>  <Name> (1,153)
Dapson

>  <Synonyms> (1,153)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone, 

>  <Target> (1,153)
Antifection

>  <Form> (1,153)
Free Base

>  <CAS> (1,153)
80-08-0

>  <URL> (1,153)
http://www.selleckchem.com/products/dapson.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,154)
1154

>  <Formula> (1,154)
C16H13N3O3

>  <MolWeight> (1,154)
295.29272

>  <Cat> (1,154)
S4610

>  <Name> (1,154)
Mebendazole

>  <Synonyms> (1,154)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,154)
Antifection

>  <Form> (1,154)
Free Base

>  <CAS> (1,154)
31431-39-7

>  <URL> (1,154)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (1,155)
1155

>  <Formula> (1,155)
C18H20FN3O4R

>  <MolWeight> (1,155)
361.3675032

>  <Cat> (1,155)
S4604

>  <Name> (1,155)
Levofloxacin hydrate

>  <Synonyms> (1,155)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (1,155)
Topoisomerase

>  <Form> (1,155)
hydrate

>  <CAS> (1,155)
138199-71-0

>  <URL> (1,155)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,156)
1156

>  <Formula> (1,156)
C7H6O5

>  <MolWeight> (1,156)
170.11954

>  <Cat> (1,156)
S4603

>  <Name> (1,156)
Gallic acid

>  <Synonyms> (1,156)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,156)
ROS

>  <Form> (1,156)
Free Base

>  <CAS> (1,156)
149-91-7

>  <URL> (1,156)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,157)
1157

>  <Formula> (1,157)
C13H8F2O3

>  <MolWeight> (1,157)
250.1976264

>  <Cat> (1,157)
S4609

>  <Name> (1,157)
Diflunisal

>  <Synonyms> (1,157)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,157)
COX

>  <Form> (1,157)
Free Base

>  <CAS> (1,157)
22494-42-4

>  <URL> (1,157)
http://www.selleckchem.com/products/diflunisal.html

$$$$
S4638 Desogestrel.cdx
csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0611    4.1866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4034    4.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7964    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    2.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4034    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    5.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    6.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8415    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4227    3.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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  2 22  1  6  0  0  0
  3  8  1  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
 10 14  2  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
  3 26  1  6  0  0  0
 26 27  3  0  0  0  0
M  END
>  <Mol_ID> (1,158)
1158

>  <Formula> (1,158)
C22H30O

>  <MolWeight> (1,158)
310.473

>  <Cat> (1,158)
S4638

>  <Name> (1,158)
Desogestrel

>  <Synonyms> (1,158)
Cerazette, Desogen, Desogestrelum, Org-2969

>  <Target> (1,158)
Estrogen/progestogen Receptor

>  <Form> (1,158)
Free Base

>  <CAS> (1,158)
54024-22-5

>  <URL> (1,158)
http://www.selleckchem.com/products/desogestrel.html

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.1582    3.3601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1582    4.7831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4956    2.9399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8155    2.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    5.2065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5003    5.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    4.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    6.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    1.3276    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2901    2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1582    1.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,159)
1159

>  <Formula> (1,159)
C6H9NO6

>  <MolWeight> (1,159)
191.13876

>  <Cat> (1,159)
S4633

>  <Name> (1,159)
Isosorbide Mononitrate

>  <Synonyms> (1,159)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (1,159)
Others

>  <Form> (1,159)
Free Base

>  <CAS> (1,159)
16051-77-7

>  <URL> (1,159)
http://www.selleckchem.com/products/isosorbide-mononitrate.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    5.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328    8.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6060    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9899    6.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
  8  2  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  2  0  0  0  0
 13  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 12 17  1  0  0  0  0
 18 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 18 15  1  0  0  0  0
 17 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,160)
1160

>  <Formula> (1,160)
C19H18N2O4S

>  <MolWeight> (1,160)
370.42222

>  <Cat> (1,160)
S4656

>  <Name> (1,160)
Parecoxib

>  <Synonyms> (1,160)
SC-69124, Valus-P, Vorth-P

>  <Target> (1,160)
COX

>  <Form> (1,160)
Free Base

>  <CAS> (1,160)
198470-84-7

>  <URL> (1,160)
http://www.selleckchem.com/products/parecoxib.html

$$$$
S4652 Sulisobenzone.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8737    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849    2.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    6.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    4.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849    1.3995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    3.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    5.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2251    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    4.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7200    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  8 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
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 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,161)
1161

>  <Formula> (1,161)
C14H12O6S

>  <MolWeight> (1,161)
308.30648

>  <Cat> (1,161)
S4652

>  <Name> (1,161)
Sulisobenzone

>  <Synonyms> (1,161)
Benzophenone-4, Sungard

>  <Target> (1,161)
Others

>  <Form> (1,161)
Free Base

>  <CAS> (1,161)
4065-45-6

>  <URL> (1,161)
http://www.selleckchem.com/products/sulisobenzone.html

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/10092410252D

 69 74  0  0  0  0  0  0  0  0999 V2000
   10.1848   15.2973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1848   13.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   15.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   15.9973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848   15.2973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7848   13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949   16.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949   12.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   11.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346   13.8973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2470   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7628   11.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,162)
1162

>  <Formula> (1,162)
C32H35ClN18O10S6

>  <MolWeight> (1,162)
1059.5779

>  <Cat> (1,162)
S4647

>  <Name> (1,162)
Cefmenoxime hydrochloride

>  <Synonyms> (1,162)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,162)
Antifection

>  <Form> (1,162)
hydrochloride

>  <CAS> (1,162)
75738-58-8

>  <URL> (1,162)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/10092410252D

 29 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,163)
1163

>  <Formula> (1,163)
C20H37NaO7S

>  <MolWeight> (1,163)
444.55835

>  <Cat> (1,163)
S4588

>  <Name> (1,163)
Docusate Sodium

>  <Synonyms> (1,163)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,163)
Opioid Receptor

>  <Form> (1,163)
sodium salt

>  <CAS> (1,163)
577-11-7

>  <URL> (1,163)
http://www.selleckchem.com/products/docusate-sodium.html

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.9398    2.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5165    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
 14  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  1  0  0  0  0
 11  4  2  0  0  0  0
 13  4  1  0  0  0  0
  5  9  1  1  0  0  0
  8  5  1  0  0  0  0
  7  6  2  0  0  0  0
 16  6  1  0  0  0  0
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 17  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  2  0  0  0  0
 18 10  1  0  0  0  0
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 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 17 22  2  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,164)
1164

>  <Formula> (1,164)
C17H16N2O3

>  <MolWeight> (1,164)
296.32054

>  <Cat> (1,164)
S4657

>  <Name> (1,164)
Eslicarbazepine Acetate

>  <Synonyms> (1,164)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (1,164)
Others

>  <Form> (1,164)
Free Base

>  <CAS> (1,164)
236395-14-5

>  <URL> (1,164)
http://www.selleckchem.com/products/eslicarbazepine-acetate.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/10092410252D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,165)
1165

>  <Formula> (1,165)
C14H16N2

>  <MolWeight> (1,165)
212.29024

>  <Cat> (1,165)
S4650

>  <Name> (1,165)
Atipamezole

>  <Synonyms> (1,165)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (1,165)
Adrenergic Receptor

>  <Form> (1,165)
Free Base

>  <CAS> (1,165)
104054-27-5

>  <URL> (1,165)
http://www.selleckchem.com/products/atipamezole.html

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.5879    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    1.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    4.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  2  0  0  0  0
  9  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  6  2  0  0  0  0
 12  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,166)
1166

>  <Formula> (1,166)
C14H17ClN2

>  <MolWeight> (1,166)
248.75118

>  <Cat> (1,166)
S4649

>  <Name> (1,166)
Atipamezole hydrochloride

>  <Synonyms> (1,166)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (1,166)
Adrenergic Receptor

>  <Form> (1,166)
hydrochloride

>  <CAS> (1,166)
104075-48-1

>  <URL> (1,166)
http://www.selleckchem.com/products/atipamezole-hydrochloride.html

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/10092410252D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5994    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9781    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    5.3638    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,167)
1167

>  <Formula> (1,167)
C21H28BrNO3

>  <MolWeight> (1,167)
422.35592

>  <Cat> (1,167)
S4623

>  <Name> (1,167)
Methylbenactyzine Bromide

>  <Synonyms> (1,167)
Gastrimade, Noinarin, Paragone, Semulgin

>  <Target> (1,167)
AChR

>  <Form> (1,167)
bromide 

>  <CAS> (1,167)
3166-62-9

>  <URL> (1,167)
http://selleckchem.com/products/methylbenactyzine-bromide.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871    2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4773    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    0.3414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856    0.9899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6948    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,168)
1168

>  <Formula> (1,168)
C17H16FN6O6P

>  <MolWeight> (1,168)
450.3177042

>  <Cat> (1,168)
S4641

>  <Name> (1,168)
Tedizolid Phosphate

>  <Synonyms> (1,168)
TR-701FA

>  <Target> (1,168)
Antifection

>  <Form> (1,168)
Free Base

>  <CAS> (1,168)
856867-55-5

>  <URL> (1,168)
http://www.selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4634 SULFADIAZINE SODIUM.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    3.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    3.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    4.8708    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    3.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7105    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,169)
1169

>  <Formula> (1,169)
C10H9N4NaO2S

>  <MolWeight> (1,169)
272.25883

>  <Cat> (1,169)
S4634

>  <Name> (1,169)
Sodium sulfadiazine

>  <Synonyms> (1,169)
Sulfadiazin-natrium

>  <Target> (1,169)
Antifection

>  <Form> (1,169)
Sodium salt

>  <CAS> (1,169)
547-32-0

>  <URL> (1,169)
http://www.selleckchem.com/products/sodium-sulfadiazine.html

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/10092410252D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,170)
1170

>  <Formula> (1,170)
C2H5NO2

>  <MolWeight> (1,170)
75.0666

>  <Cat> (1,170)
S4602

>  <Name> (1,170)
Acetohydroxamic acid

>  <Synonyms> (1,170)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat

>  <Target> (1,170)
Antifection

>  <Form> (1,170)
Free Base

>  <CAS> (1,170)
546-88-3

>  <URL> (1,170)
http://www.selleckchem.com/products/acetohydroxamic-acid.html

$$$$
Triclosan.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,171)
1171

>  <Formula> (1,171)
C12H7Cl3O2

>  <MolWeight> (1,171)
289.54178

>  <Cat> (1,171)
S4541

>  <Name> (1,171)
Triclosan

>  <Synonyms> (1,171)
Irgasan, Cloxifenolum

>  <Target> (1,171)
Antifection

>  <Form> (1,171)
Free Base

>  <CAS> (1,171)
3380-34-5

>  <URL> (1,171)
http://www.selleckchem.com/products/triclosan.html

$$$$
S4562 Dehydrocholic acid.cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0984    2.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3107    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8915    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0877    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    4.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6407    3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    2.8159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9077    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    0.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    5.3260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1145    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    1.4106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4617    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1074    6.6723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1145    7.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4698    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634    7.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042    8.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    7.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547    9.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    4.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    2.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,172)
1172

>  <Formula> (1,172)
C24H34O5

>  <MolWeight> (1,172)
402.52376

>  <Cat> (1,172)
S4562

>  <Name> (1,172)
Dehydrocholic acid

>  <Synonyms> (1,172)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (1,172)
Others

>  <Form> (1,172)
Free Base

>  <CAS> (1,172)
81-23-2

>  <URL> (1,172)
http://www.selleckchem.com/products/dehydrocholic-acid.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,173)
1173

>  <Formula> (1,173)
C9H16O4

>  <MolWeight> (1,173)
188.22094

>  <Cat> (1,173)
S4550

>  <Name> (1,173)
Azelaic acid

>  <Synonyms> (1,173)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,173)
Antifection

>  <Form> (1,173)
Free Base

>  <CAS> (1,173)
123-99-9

>  <URL> (1,173)
http://www.selleckchem.com/products/azelaic-acid.html

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8532    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    5.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    3.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    5.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    1.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,174)
1174

>  <Formula> (1,174)
C14H12O4

>  <MolWeight> (1,174)
244.24268

>  <Cat> (1,174)
S4607

>  <Name> (1,174)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Synonyms> (1,174)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (1,174)
Others

>  <Form> (1,174)
Free Base

>  <CAS> (1,174)
131-53-3

>  <URL> (1,174)
http://www.selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

$$$$
S4679 Terazosin.cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    5.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9125    7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    6.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    3.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.7931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,175)
1175

>  <Formula> (1,175)
C19H26ClN5O4

>  <MolWeight> (1,175)
423.89384

>  <Cat> (1,175)
S4679

>  <Name> (1,175)
Terazosin HCl 

>  <Synonyms> (1,175)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (1,175)
Adrenergic Receptor

>  <Form> (1,175)
hydrochloride

>  <CAS> (1,175)
63074-08-8

>  <URL> (1,175)
http://www.selleckchem.com/products/terazosin.html

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/10092410252D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.7188    4.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3847    4.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5081    3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    5.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    6.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1381    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    5.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0801    5.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0153    6.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    6.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    2.0733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9169    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4872    4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0009    6.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    2.7748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1381    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8465    3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    2.0733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2661    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    3.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6252    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    2.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0245    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1381    3.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    1.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  1  5  1  1  0  0  0
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  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  1  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  6  0  0  0
 18 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  1  0  0  0
 21 23  1  0  0  0  0
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 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,176)
1176

>  <Formula> (1,176)
C27H40O4

>  <MolWeight> (1,176)
428.6041

>  <Cat> (1,176)
S4674

>  <Name> (1,176)
Hydroxyprogesterone caproate

>  <Synonyms> (1,176)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (1,176)
Estrogen/progestogen Receptor

>  <Form> (1,176)
Free Base

>  <CAS> (1,176)
630-56-8

>  <URL> (1,176)
http://www.selleckchem.com/products/hydroxyprogesterone-caproate.html

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/10092410252D

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   13.8885   10.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    5.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905    4.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
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 10 23  1  0  0  0  0
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 30 31  2  0  0  0  0
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 32 26  1  0  0  0  0
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 30 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 24 23  2  0  0  0  0
 22 37  1  0  0  0  0
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 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,177)
1177

>  <Formula> (1,177)
C23H34N6O7S2

>  <MolWeight> (1,177)
570.68206

>  <Cat> (1,177)
S4683

>  <Name> (1,177)
Sildenafil Mesylate

>  <Synonyms> (1,177)
N/A

>  <Target> (1,177)
PDE

>  <Form> (1,177)
Mesylate

>  <CAS> (1,177)
1308285-21-3

>  <URL> (1,177)
http://www.selleckchem.com/products/sildenafil-mesylate.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.0019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430    0.5369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,178)
1178

>  <Formula> (1,178)
C9H10Cl3N3O

>  <MolWeight> (1,178)
282.5542

>  <Cat> (1,178)
S4693

>  <Name> (1,178)
Guanfacine Hydrochloride

>  <Synonyms> (1,178)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (1,178)
5-HT Receptor

>  <Form> (1,178)
hydrochloride

>  <CAS> (1,178)
29110-48-3

>  <URL> (1,178)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

$$$$
S4691 Oxybenzone.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8805    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    3.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    5.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    5.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,179)
1179

>  <Formula> (1,179)
C14H12O3

>  <MolWeight> (1,179)
228.24328

>  <Cat> (1,179)
S4691

>  <Name> (1,179)
Oxybenzone

>  <Synonyms> (1,179)
Oxybenzone, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (1,179)
Others

>  <Form> (1,179)
Free Base

>  <CAS> (1,179)
131-57-7

>  <URL> (1,179)
http://www.selleckchem.com/products/oxybenzone.html

$$$$

csChFnd80/10092410252D

 35 31  0  0  0  0  0  0  0  0999 V2000
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   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
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 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,180)
1180

>  <Formula> (1,180)
C20H29N2NaO11S

>  <MolWeight> (1,180)
528.50583

>  <Cat> (1,180)
S4666

>  <Name> (1,180)
Sivelestat sodium tetrahydrate

>  <Synonyms> (1,180)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,180)
Serine Protease

>  <Form> (1,180)
Sodium salt tetrahydrate

>  <CAS> (1,180)
201677-61-4

>  <URL> (1,180)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4664 Molsidomine.cdx
csChFnd80/10092410252D

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    8.2567    1.9958    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.5789    2.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8477    3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713    4.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.3475    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.2258    3.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    1.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,181)
1181

>  <Formula> (1,181)
C9H14N4O4

>  <MolWeight> (1,181)
242.23186

>  <Cat> (1,181)
S4664

>  <Name> (1,181)
Molsidomine

>  <Synonyms> (1,181)
SIN-10, Corvaton, Morsydomine

>  <Target> (1,181)
Others

>  <Form> (1,181)
inner salt

>  <CAS> (1,181)
25717-80-0

>  <URL> (1,181)
http://www.selleckchem.com/products/molsidomine.html

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    2.1744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237    2.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2752    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4967    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    2.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    4.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,182)
1182

>  <Formula> (1,182)
C20H26ClNO2S2

>  <MolWeight> (1,182)
412.00894

>  <Cat> (1,182)
S4661

>  <Name> (1,182)
Tiagabine hydrochloride

>  <Synonyms> (1,182)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,182)
GABA Receptor

>  <Form> (1,182)
hydrochloride

>  <CAS> (1,182)
145821-59-6

>  <URL> (1,182)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4438    3.7042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6562    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    4.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5437    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    6.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    4.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    3.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5416    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5658    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    4.9961    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,183)
1183

>  <Formula> (1,183)
C19H28BrNO3

>  <MolWeight> (1,183)
398.33452

>  <Cat> (1,183)
S4660

>  <Name> (1,183)
Glycopyrrolate

>  <Synonyms> (1,183)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (1,183)
AChR

>  <Form> (1,183)
bromide

>  <CAS> (1,183)
596-51-0

>  <URL> (1,183)
http://www.selleckchem.com/products/glycopyrrolate.html

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,184)
1184

>  <Formula> (1,184)
C20H26N2O2

>  <MolWeight> (1,184)
326.43264

>  <Cat> (1,184)
S4658

>  <Name> (1,184)
Hydroquinidine

>  <Synonyms> (1,184)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,184)
Others

>  <Form> (1,184)
Free Base

>  <CAS> (1,184)
1435-55-8

>  <URL> (1,184)
http://www.selleckchem.com/products/hydroquinidine.html

$$$$
S4655 Sulpiride.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8458    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,185)
1185

>  <Formula> (1,185)
C15H23N3O4S

>  <MolWeight> (1,185)
341.42582

>  <Cat> (1,185)
S4655

>  <Name> (1,185)
Sulpiride

>  <Synonyms> (1,185)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (1,185)
Dopamine Receptor

>  <Form> (1,185)
Free Base

>  <CAS> (1,185)
15676-16-1

>  <URL> (1,185)
http://www.selleckchem.com/products/sulpiride.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,186)
1186

>  <Formula> (1,186)
C18H15ClN2O2S

>  <MolWeight> (1,186)
358.8419

>  <Cat> (1,186)
S4651

>  <Name> (1,186)
Etoricoxib

>  <Synonyms> (1,186)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,186)
COX

>  <Form> (1,186)
Free  Base

>  <CAS> (1,186)
202409-33-4

>  <URL> (1,186)
http://www.selleckchem.com/products/etoricoxib.html

$$$$

csChFnd80/10092410252D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.3991    2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   25
?3.5H2O?
M  END
>  <Mol_ID> (1,187)
1187

>  <Formula> (1,187)
C14H9N4NaO5R

>  <MolWeight> (1,187)
336.23483

>  <Cat> (1,187)
S4648

>  <Name> (1,187)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (1,187)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,187)
Calcium Channel

>  <Form> (1,187)
Sodium salt hemiheptahydrate

>  <CAS> (1,187)
24868-20-0

>  <URL> (1,187)
http://www.selleckchem.com/products/dantrolene-sodium.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,188)
1188

>  <Formula> (1,188)
C32H44O7

>  <MolWeight> (1,188)
540.68756

>  <Cat> (1,188)
S4646

>  <Name> (1,188)
Ciclesonide

>  <Synonyms> (1,188)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,188)
Others

>  <Form> (1,188)
Free Base

>  <CAS> (1,188)
126544-47-6

>  <URL> (1,188)
http://www.selleckchem.com/products/ciclesonide.html

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,189)
1189

>  <Formula> (1,189)
C20H21ClFNO3S

>  <MolWeight> (1,189)
409.9020432

>  <Cat> (1,189)
S4637

>  <Name> (1,189)
Prasugrel Hydrochloride

>  <Synonyms> (1,189)
Prasugrel HCl, LY 640315

>  <Target> (1,189)
P2 Receptor

>  <Form> (1,189)
hydrochloride

>  <CAS> (1,189)
389574-19-0

>  <URL> (1,189)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/10092410252D

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   17.3079    8.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5648    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    2.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823    2.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459    3.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    1.7415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9198    1.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5294    1.6484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0816    1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9295    1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5294    3.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5294    0.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  6  0  0  0
 14 26  1  6  0  0  0
  5 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 37  2  0  0  0  0
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 39 40  1  0  0  0  0
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 39 42  2  0  0  0  0
 39 43  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  2  0  0  0  0
 44 48  2  0  0  0  0
M  END
>  <Mol_ID> (1,190)
1190

>  <Formula> (1,190)
C22H34N6O16S4

>  <MolWeight> (1,190)
766.79596

>  <Cat> (1,190)
S4515

>  <Name> (1,190)
Ademetionine disulfate tosylate 

>  <Synonyms> (1,190)
N/A

>  <Target> (1,190)
Others

>  <Form> (1,190)
Disulfate tosylate

>  <CAS> (1,190)
97540-22-2

>  <URL> (1,190)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.3010    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    3.6322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2020    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8336    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,191)
1191

>  <Formula> (1,191)
C15H18O3

>  <MolWeight> (1,191)
246.30162

>  <Cat> (1,191)
S4682

>  <Name> (1,191)
Loxoprofen

>  <Synonyms> (1,191)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,191)
COX

>  <Form> (1,191)
Free Base

>  <CAS> (1,191)
68767-14-6

>  <URL> (1,191)
http://www.selleckchem.com/products/loxoprofen.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,192)
1192

>  <Formula> (1,192)
C18H20N3NaO3S

>  <MolWeight> (1,192)
381.42447

>  <Cat> (1,192)
S4665

>  <Name> (1,192)
Rebeprazole sodium

>  <Synonyms> (1,192)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,192)
Proton Pump

>  <Form> (1,192)
sodium salt

>  <CAS> (1,192)
117976-90-6

>  <URL> (1,192)
http://www.selleckchem.com/products/rebeprazole-sodium.html

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/10092410252D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1524    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9344    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    4.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6977    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2552    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    7.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.1093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    8.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4571    6.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1989   12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5082    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,193)
1193

>  <Formula> (1,193)
C31H47NaO6

>  <MolWeight> (1,193)
538.69105

>  <Cat> (1,193)
S4663

>  <Name> (1,193)
Fusidate Sodium

>  <Synonyms> (1,193)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (1,193)
Antifection

>  <Form> (1,193)
sodium salt

>  <CAS> (1,193)
751-94-0

>  <URL> (1,193)
http://www.selleckchem.com/products/fusidate-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/10092410252D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,194)
1194

>  <Formula> (1,194)
C9H5ClINO

>  <MolWeight> (1,194)
305.49957

>  <Cat> (1,194)
S4601

>  <Name> (1,194)
Clioquinol

>  <Synonyms> (1,194)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (1,194)
Antifection

>  <Form> (1,194)
Free Base

>  <CAS> (1,194)
130-26-7

>  <URL> (1,194)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  2  3  0  0  0  0
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 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,195)
1195

>  <Formula> (1,195)
C14H9ClF3NO2

>  <MolWeight> (1,195)
315.6749696

>  <Cat> (1,195)
S4685

>  <Name> (1,195)
Efavirenz

>  <Synonyms> (1,195)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,195)
Reverse Transcriptase

>  <Form> (1,195)
Free Base

>  <CAS> (1,195)
154598-52-4

>  <URL> (1,195)
http://www.selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/10092410252D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,196)
1196

>  <Formula> (1,196)
C20H23ClN2O5

>  <MolWeight> (1,196)
406.86002

>  <Cat> (1,196)
S4696

>  <Name> (1,196)
arbinoxaMine Maleate

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
Histamine Receptor

>  <Form> (1,196)
maleate

>  <CAS> (1,196)
3505-38-2

>  <URL> (1,196)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,197)
1197

>  <Formula> (1,197)
C9H12ClNO2

>  <MolWeight> (1,197)
201.65008

>  <Cat> (1,197)
S4669

>  <Name> (1,197)
Benzocaine hydrochloride

>  <Synonyms> (1,197)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,197)
Sodium Channel

>  <Form> (1,197)
hydrochloride

>  <CAS> (1,197)
23239-88-5

>  <URL> (1,197)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/10092410252D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,198)
1198

>  <Formula> (1,198)
C14H23ClN2O

>  <MolWeight> (1,198)
270.79822

>  <Cat> (1,198)
S4667

>  <Name> (1,198)
Lidocaine hydrochloride

>  <Synonyms> (1,198)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,198)
Others

>  <Form> (1,198)
hydrochloride

>  <CAS> (1,198)
73-78-9

>  <URL> (1,198)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
1199

>  <Formula> (1,199)
C19H27NO3

>  <MolWeight> (1,199)
317.42258

>  <Cat> (1,199)
S1789

>  <Name> (1,199)
Tetrabenazine (Nitoman, Xenazine)

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
5-alpha Reductase

>  <Form> (1,199)
Free Base

>  <CAS> (1,199)
58-46-8

>  <URL> (1,199)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4216    6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.1904    7.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 20 27  1  6  0  0  0
  1 28  1  6  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
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M  END
>  <Mol_ID> (1,200)
1200

>  <Formula> (1,200)
C24H40O4

>  <MolWeight> (1,200)
392.572

>  <Cat> (1,200)
S4689

>  <Name> (1,200)
Deoxycholic acid

>  <Synonyms> (1,200)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (1,200)
Others

>  <Form> (1,200)
Free Base

>  <CAS> (1,200)
83-44-3

>  <URL> (1,200)
http://www.selleckchem.com/products/deoxycholic-acid.html

$$$$
Atazanavir.cdx
csChFnd80/10092410252D

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 40 35  1  0  0  0  0
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 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 28 48  1  1  0  0  0
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M  END
>  <Mol_ID> (1,201)
1201

>  <Formula> (1,201)
C38H52N6O7

>  <MolWeight> (1,201)
704.85548

>  <Cat> (1,201)
S4662

>  <Name> (1,201)
Atazanavir

>  <Synonyms> (1,201)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,201)
HIV Protease

>  <Form> (1,201)
Free Base

>  <CAS> (1,201)
198904-31-3

>  <URL> (1,201)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/10092410252D

 41 44  0  0  0  0  0  0  0  0999 V2000
   12.1603    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3627    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,202)
1202

>  <Formula> (1,202)
C32H43N5O4

>  <MolWeight> (1,202)
561.71492

>  <Cat> (1,202)
S2754

>  <Name> (1,202)
AT-406

>  <Synonyms> (1,202)
N/A

>  <Target> (1,202)
IAP

>  <Form> (1,202)
Free Base

>  <CAS> (1,202)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (1,202)
http://www.selleckchem.com/products/at-406.html

$$$$
Tazobactam.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,203)
1203

>  <Formula> (1,203)
C10H12N4O5S

>  <MolWeight> (1,203)
300.29108

>  <Cat> (1,203)
S3077

>  <Name> (1,203)
Tazobactam

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
Antifection

>  <Form> (1,203)
Free Base

>  <CAS> (1,203)
89786-04-9, 89785-84-2 (sodium salt)

>  <URL> (1,203)
http://www.selleckchem.com/products/tazobactam.html

$$$$
S4673 Etonogestrel.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,204)
1204

>  <Formula> (1,204)
C22H28O2

>  <MolWeight> (1,204)
324.45652

>  <Cat> (1,204)
S4673

>  <Name> (1,204)
Etonogestrel

>  <Synonyms> (1,204)
Implanon, Nexplanon, 3-Oxodesogestrel, 3-keto-Desogestrel

>  <Target> (1,204)
Estrogen/progestogen Receptor

>  <Form> (1,204)
Free Base

>  <CAS> (1,204)
54048-10-1

>  <URL> (1,204)
http://www.selleckchem.com/products/etonogestrel.html

$$$$
S4686 Escin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,205)
1205

>  <Formula> (1,205)
C55H86O24

>  <MolWeight> (1,205)
1131.25694

>  <Cat> (1,205)
S4690

>  <Name> (1,205)
Escin

>  <Synonyms> (1,205)
Aescin

>  <Target> (1,205)
Immunology & Inflammation related

>  <Form> (1,205)
Free Base

>  <CAS> (1,205)
6805-41-0

>  <URL> (1,205)
http://www.selleckchem.com/products/escin.html

$$$$
TH-302.cdx
csChFnd80/10092410252D

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M  END
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C9H16Br2N5O4P

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TH-302

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N/A

>  <Target> (1,206)
P450

>  <Form> (1,206)
free base

>  <CAS> (1,206)
918633-87-1

>  <URL> (1,206)
http://www.selleckchem.com/products/th-302.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,207)
1207

>  <Formula> (1,207)
C26H28N2

>  <MolWeight> (1,207)
368.51392

>  <Cat> (1,207)
S4727

>  <Name> (1,207)
Cinnarizine

>  <Synonyms> (1,207)
Stugeron|Dimitronal|Stutgin|Cinarizine

>  <Target> (1,207)
Calcium Channel

>  <Form> (1,207)
Free Base

>  <CAS> (1,207)
298-57-7

>  <URL> (1,207)
http://www.selleckchem.com/products/cinnarizine.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,208)
1208

>  <Formula> (1,208)
C34H24N6Na4O14S4

>  <MolWeight> (1,208)
960.80524

>  <Cat> (1,208)
S4716

>  <Name> (1,208)
Evans Blue

>  <Synonyms> (1,208)
Direct Blue 53

>  <Target> (1,208)
GluR

>  <Form> (1,208)
sodium salt

>  <CAS> (1,208)
314-13-6

>  <URL> (1,208)
http://www.selleckchem.com/products/evans-blue.html

$$$$
S4711 Esculetin.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,209)
1209

>  <Formula> (1,209)
C9H6O4

>  <MolWeight> (1,209)
178.14154

>  <Cat> (1,209)
S4711

>  <Name> (1,209)
Esculetin

>  <Synonyms> (1,209)
Cichorigenin|Aesculetin

>  <Target> (1,209)
Others

>  <Form> (1,209)
Free Base

>  <CAS> (1,209)
305-01-1

>  <URL> (1,209)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4717 Isatin.cdx
csChFnd80/10092410252D

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>  <Cat> (1,210)
S4717

>  <Name> (1,210)
Isatin

>  <Synonyms> (1,210)
2,3-Indolinedione

>  <Target> (1,210)
MAO

>  <Form> (1,210)
Free Base

>  <CAS> (1,210)
91-56-5

>  <URL> (1,210)
http://www.selleckchem.com/products/isatin.html

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/10092410252D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.3606    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,211)
1211

>  <Formula> (1,211)
C7H16INO2

>  <MolWeight> (1,211)
273.11191

>  <Cat> (1,211)
S4718

>  <Name> (1,211)
Acetylcholine iodide

>  <Synonyms> (1,211)
Acetylcolina

>  <Target> (1,211)
Others

>  <Form> (1,211)
iodide salt

>  <CAS> (1,211)
2260-50-6

>  <URL> (1,211)
http://www.selleckchem.com/products/acetylcholine-iodide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (1,212)
1212

>  <Formula> (1,212)
C10H20O

>  <MolWeight> (1,212)
156.2652

>  <Cat> (1,212)
S4714

>  <Name> (1,212)
(-)-Menthol

>  <Synonyms> (1,212)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (1,212)
Others

>  <Form> (1,212)
Free Base

>  <CAS> (1,212)
2216-51-5

>  <URL> (1,212)
http://www.selleckchem.com/products/-menthol.html

$$$$
TEGISON (etretinate).cdx
csChFnd80/10092410252D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,213)
1213

>  <Formula> (1,213)
C23H30O3

>  <MolWeight> (1,213)
354.4825

>  <Cat> (1,213)
S4699

>  <Name> (1,213)
Etretinate

>  <Synonyms> (1,213)
N/A

>  <Target> (1,213)
Retinoid Receptor

>  <Form> (1,213)
Free Base

>  <CAS> (1,213)
54350-48-0

>  <URL> (1,213)
http://www.selleckchem.com/products/etretinate.html

$$$$
S4726 Lauric Acid.cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,214)
1214

>  <Formula> (1,214)
C12H24O2

>  <MolWeight> (1,214)
200.31776

>  <Cat> (1,214)
S4726

>  <Name> (1,214)
Lauric Acid

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
Others

>  <Form> (1,214)
Free Base

>  <CAS> (1,214)
143-07-7

>  <URL> (1,214)
http://www.selleckchem.com/products/lauric-acid.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,215)
1215

>  <Formula> (1,215)
C6H7NO2S

>  <MolWeight> (1,215)
157.19028

>  <Cat> (1,215)
S4725

>  <Name> (1,215)
Benzenesulfonamide

>  <Synonyms> (1,215)
N/A

>  <Target> (1,215)
Carbonic Anhydrase

>  <Form> (1,215)
Free Base

>  <CAS> (1,215)
36070

>  <URL> (1,215)
http://www.selleckchem.com/products/benzenesulfonamide.html

$$$$
Pantoprazole.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,216)
1216

>  <Formula> (1,216)
C16H15F2N3O4S

>  <MolWeight> (1,216)
383.3698064

>  <Cat> (1,216)
S2105

>  <Name> (1,216)
Pantoprazole (Protonix)

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
Proton Pump

>  <Form> (1,216)
Free Base

>  <CAS> (1,216)
102625-70-7

>  <URL> (1,216)
http://www.selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,217)
1217

>  <Formula> (1,217)
C6H12O5

>  <MolWeight> (1,217)
164.15648

>  <Cat> (1,217)
S4701

>  <Name> (1,217)
2-Deoxy-D-glucose

>  <Synonyms> (1,217)
2-deoxyglucose, NSC 15193

>  <Target> (1,217)
Others

>  <Form> (1,217)
Free Base

>  <CAS> (1,217)
154-17-6

>  <URL> (1,217)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
1218

>  <Formula> (1,218)
C15H14O6

>  <MolWeight> (1,218)
290.26806

>  <Cat> (1,218)
S4723

>  <Name> (1,218)
(-)Epicatechin

>  <Synonyms> (1,218)
L-Epicatechin, (-)-Epicatechol

>  <Target> (1,218)
Others

>  <Form> (1,218)
Free Base

>  <CAS> (1,218)
490-46-0

>  <URL> (1,218)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,219)
1219

>  <Formula> (1,219)
C21H26ClN3OS

>  <MolWeight> (1,219)
403.96864

>  <Cat> (1,219)
S4731

>  <Name> (1,219)
Perphenazine

>  <Synonyms> (1,219)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (1,219)
Dopamine Receptor

>  <Form> (1,219)
Free Base

>  <CAS> (1,219)
58-39-9

>  <URL> (1,219)
http://www.selleckchem.com/products/perphenazine.html

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/10092410252D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8816    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9805    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1899    7.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7734    7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7756    8.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9849    9.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1921    8.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9871   11.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9784    5.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6895    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2753    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6917    3.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868    5.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4780    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 26 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 34 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,220)
1220

>  <Formula> (1,220)
C28H32ClN3O8S

>  <MolWeight> (1,220)
606.08698

>  <Cat> (1,220)
S4631

>  <Name> (1,220)
Prochlorperazine dimaleate salt

>  <Synonyms> (1,220)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (1,220)
Dopamine Receptor

>  <Form> (1,220)
dimaleate

>  <CAS> (1,220)
30718

>  <URL> (1,220)
http://www.selleckchem.com/products/prochlorperazine.html

$$$$
MK4827.cdx
csChFnd80/10092410252D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,221)
1221

>  <Formula> (1,221)
C19H20N4O

>  <MolWeight> (1,221)
320.3883

>  <Cat> (1,221)
S2741

>  <Name> (1,221)
MK-4827(Niraparib)

>  <Synonyms> (1,221)
N/A

>  <Target> (1,221)
PARP

>  <Form> (1,221)
Free Base

>  <CAS> (1,221)
1038915-60-4

>  <URL> (1,221)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/10092410252D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
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 23 29  1  0  0  0  0
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 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
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 40 46  1  0  0  0  0
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 45 48  1  0  0  0  0
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 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (1,222)
1222

>  <Formula> (1,222)
C36H30O16

>  <MolWeight> (1,222)
718.6138

>  <Cat> (1,222)
S4735

>  <Name> (1,222)
Salvianolic acid B

>  <Synonyms> (1,222)
Lithospermate B

>  <Target> (1,222)
Others

>  <Form> (1,222)
Free Base

>  <CAS> (1,222)
121521-90-2

>  <URL> (1,222)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4734 Retigabine 2HCl.cdx
csChFnd80/10092410252D

 24 23  0  0  0  0  0  0  0  0999 V2000
   12.5294    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7418    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3791    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1667    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9543    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5916    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8040    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
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  6 20  1  0  0  0  0
  2  5  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,223)
1223

>  <Formula> (1,223)
C16H20Cl2FN3O2

>  <MolWeight> (1,223)
376.2533032

>  <Cat> (1,223)
S4734

>  <Name> (1,223)
Retigabine 2HCl

>  <Synonyms> (1,223)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid (2HCl), D-23129 2HCl

>  <Target> (1,223)
Potassium Channel

>  <Form> (1,223)
dihydrochloride

>  <CAS> (1,223)
150812-13-8

>  <URL> (1,223)
http://www.selleckchem.com/products/retigabine-2hcl.html

$$$$

csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.2532    2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  1  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 16 19  1  6  0  0  0
 13 12  1  1  0  0  0
  5 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
1224

>  <Formula> (1,224)
C20H30N4O2

>  <MolWeight> (1,224)
358.4778

>  <Cat> (1,224)
S1024

>  <Name> (1,224)
LTI-291

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
Others

>  <Form> (1,224)
Free Base

>  <CAS> (1,224)
1919820-28-2

>  <URL> (1,224)
http://www.selleck.cn/products/lti-291.html

$$$$
S4733 Retigabine.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
 13 14  1  0  0  0  0
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 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
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  6 20  1  0  0  0  0
  2  5  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
1225

>  <Formula> (1,225)
C16H18FN3O2

>  <MolWeight> (1,225)
303.3314232

>  <Cat> (1,225)
S4733

>  <Name> (1,225)
Retigabine

>  <Synonyms> (1,225)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid|D-23129

>  <Target> (1,225)
Potassium Channel

>  <Form> (1,225)
Free Base

>  <CAS> (1,225)
150812-12-7

>  <URL> (1,225)
http://www.selleckchem.com/products/retigabine.html

$$$$
S4736 Trapidil.cdx
csChFnd80/10092410252D

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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,226)
1226

>  <Formula> (1,226)
C10H15N5

>  <MolWeight> (1,226)
205.2596

>  <Cat> (1,226)
S4736

>  <Name> (1,226)
Trapidil

>  <Synonyms> (1,226)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (1,226)
PDGFR

>  <Form> (1,226)
Free Base

>  <CAS> (1,226)
15421-84-8

>  <URL> (1,226)
http://www.selleckchem.com/products/trapidil.html

$$$$
S4737 Psoralen.cdx
csChFnd80/10092410252D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,227)
1227

>  <Formula> (1,227)
C11H6O3

>  <MolWeight> (1,227)
186.16354

>  <Cat> (1,227)
S4737

>  <Name> (1,227)
Psoralen

>  <Synonyms> (1,227)
psoralene, Ficusin, Furocoumarin

>  <Target> (1,227)
DNA/RNA Synthesis

>  <Form> (1,227)
Free Base

>  <CAS> (1,227)
66-97-7

>  <URL> (1,227)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,228)
1228

>  <Formula> (1,228)
C8H11N2NaO4S

>  <MolWeight> (1,228)
254.23871

>  <Cat> (1,228)
S4750

>  <Name> (1,228)
Sulfacetamide Sodium salt hydrate

>  <Synonyms> (1,228)
N/A

>  <Target> (1,228)
Autophagy

>  <Form> (1,228)
sodium salt hyd

>  <CAS> (1,228)
6209-17-2

>  <URL> (1,228)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/10092410252D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.5550    3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657    1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    3.9228    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7693    6.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    3.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    5.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    4.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117    3.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5487    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880    4.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9192    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5051    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192    3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,229)
1229

>  <Formula> (1,229)
C18H24ClN3O3

>  <MolWeight> (1,229)
365.85446

>  <Cat> (1,229)
S4748

>  <Name> (1,229)
Ondansetron Hydrochloride Dihydrate

>  <Synonyms> (1,229)
N/A

>  <Target> (1,229)
5-HT Receptor

>  <Form> (1,229)
hydrochloride

>  <CAS> (1,229)
103639-04-9

>  <URL> (1,229)
http://www.selleckchem.com/products/ondansetron-hcl.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8554    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6416    2.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8583    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0636    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    5.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6109    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155    4.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4323    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    6.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    5.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6426    1.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
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  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (1,230)
1230

>  <Formula> (1,230)
C21H30O4

>  <MolWeight> (1,230)
346.4605

>  <Cat> (1,230)
S4752

>  <Name> (1,230)
Corticosterone

>  <Synonyms> (1,230)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (1,230)
Glucocorticoid Receptor

>  <Form> (1,230)
Free Base

>  <CAS> (1,230)
50-22-6

>  <URL> (1,230)
http://www.selleckchem.com/products/corticosterone.html

$$$$
S4751 Cisapride.cdx
csChFnd80/10092410252D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6442    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    4.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    3.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    5.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    4.2025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0011    4.1958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2794    5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    5.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    6.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1336    5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3449    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    5.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7685    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7685    7.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9847    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9833    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2016    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1964    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12  7  1  1  0  0  0
  9 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,231)
1231

>  <Formula> (1,231)
C23H31ClFN3O5

>  <MolWeight> (1,231)
483.9607432

>  <Cat> (1,231)
S4751

>  <Name> (1,231)
Cisapride hydrate

>  <Synonyms> (1,231)
Propulsid, Alimix, Propulsin, Enteropride, Kinestase

>  <Target> (1,231)
5-HT Receptor

>  <Form> (1,231)
hydrate

>  <CAS> (1,231)
260779-88-2

>  <URL> (1,231)
http://www.selleckchem.com/products/cisapride.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/10092410252D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900    4.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    6.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7838    3.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7574    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    8.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065    9.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5701    8.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 20  1  6  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,232)
1232

>  <Formula> (1,232)
C20H28ClN3O6

>  <MolWeight> (1,232)
441.90582

>  <Cat> (1,232)
S2109

>  <Name> (1,232)
Imidapril HCl

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
RAAS

>  <Form> (1,232)
Hydrochloride

>  <CAS> (1,232)
89396-94-1

>  <URL> (1,232)
http://www.selleckchem.com/products/imidapril-tanatril.html

$$$$
S4678 Povidone iodine.cdx
csChFnd80/10092410252D

 12 10  0  0  0  0  0  0  0  0999 V2000
    0.0756    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
A   11
n
A   12
xI2
M  END
>  <Mol_ID> (1,233)
1233

>  <Formula> (1,233)
C8H15NOR2

>  <MolWeight> (1,233)
141.2108

>  <Cat> (1,233)
S4678

>  <Name> (1,233)
Povidone iodine

>  <Synonyms> (1,233)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (1,233)
Antifection

>  <Form> (1,233)
iodine

>  <CAS> (1,233)
25655-41-8

>  <URL> (1,233)
http://www.selleckchem.com/products/povidone-iodine.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/10092410252D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    8.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    8.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
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 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
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 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
1234

>  <Formula> (1,234)
C28H30N2O8

>  <MolWeight> (1,234)
522.5464

>  <Cat> (1,234)
S3186

>  <Name> (1,234)
Azatadine dimaleate

>  <Synonyms> (1,234)
SCH10649

>  <Target> (1,234)
Histamine Receptor

>  <Form> (1,234)
Dimaleate

>  <CAS> (1,234)
3978-86-7

>  <URL> (1,234)
http://www.selleckchem.com/products/azatadine-dimaleate.html

$$$$
S1499 Cefaclor.cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   11.1977    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  8  2  1  0  0  0  0
  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,235)
1235

>  <Formula> (1,235)
C15H16ClN3O5S

>  <MolWeight> (1,235)
385.82264

>  <Cat> (1,235)
S1499

>  <Name> (1,235)
Cefaclor

>  <Synonyms> (1,235)
Cefachlor, Cefaclorum

>  <Target> (1,235)
Antifection

>  <Form> (1,235)
monohydrate

>  <CAS> (1,235)
70356-03-5

>  <URL> (1,235)
http://www.selleckchem.com/products/Cefaclor-(Ceclor).html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
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 17 19  1  0  0  0  0
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 17 22  1  6  0  0  0
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  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,236)
1236

>  <Formula> (1,236)
C30H44O7

>  <MolWeight> (1,236)
516.66616

>  <Cat> (1,236)
S4753

>  <Name> (1,236)
Ganoderic acid A

>  <Synonyms> (1,236)
N/A

>  <Target> (1,236)
others

>  <Form> (1,236)
free base

>  <CAS> (1,236)
81907-62-2

>  <URL> (1,236)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,237)
1237

>  <Formula> (1,237)
C10H12N2O4

>  <MolWeight> (1,237)
224.21328

>  <Cat> (1,237)
S1398

>  <Name> (1,237)
Stavudine

>  <Synonyms> (1,237)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (1,237)
Reverse Transcriptase

>  <Form> (1,237)
free base

>  <CAS> (1,237)
3056-17-5

>  <URL> (1,237)
http://selleckchem.com/products/Stavudine.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/10092410252D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
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 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
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 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
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 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,238)
1238

>  <Formula> (1,238)
C37H42Cl2N2O6

>  <MolWeight> (1,238)
681.64518

>  <Cat> (1,238)
S3609

>  <Name> (1,238)
Berbamine (dihydrochloride)

>  <Synonyms> (1,238)
N/A

>  <Target> (1,238)
NF-¦ÊB,bcr/abl

>  <Form> (1,238)
dihydrochloride

>  <CAS> (1,238)
6078-17-7

>  <URL> (1,238)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,239)
1239

>  <Formula> (1,239)
C18H16O8

>  <MolWeight> (1,239)
360.31484

>  <Cat> (1,239)
S3612

>  <Name> (1,239)
Rosmarinic acid

>  <Synonyms> (1,239)
Rosemary acid

>  <Target> (1,239)
IKK ¦Â

>  <Form> (1,239)
free base

>  <CAS> (1,239)
20283-92-5

>  <URL> (1,239)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3618 Acetylspiramycin.cdx
csChFnd80/10092410252D

 62 65  0  0  0  0  0  0  0  0999 V2000
   10.7783    7.4227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7783    5.9523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6598    8.0876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9672    8.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598    5.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9908    5.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598    9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9247    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    7.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6598    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7759    5.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9908    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,240)
1240

>  <Formula> (1,240)
C45H76N2O15

>  <MolWeight> (1,240)
885.08934

>  <Cat> (1,240)
S3618

>  <Name> (1,240)
Acetylspiramycin (ASPM)

>  <Synonyms> (1,240)
Spiramycin II, Foromacidin B

>  <Target> (1,240)
Others

>  <Form> (1,240)
free base

>  <CAS> (1,240)
24916-51-6

>  <URL> (1,240)
http://www.selleckchem.com/products/acetylspiramycin.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,241)
1241

>  <Formula> (1,241)
C37H40N2O6

>  <MolWeight> (1,241)
608.7233

>  <Cat> (1,241)
S3606

>  <Name> (1,241)
Fangchinoline

>  <Synonyms> (1,241)
N/A

>  <Target> (1,241)
HIV-1

>  <Form> (1,241)
free base

>  <CAS> (1,241)
33889-68-8

>  <URL> (1,241)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,242)
1242

>  <Formula> (1,242)
C6H7NO2

>  <MolWeight> (1,242)
125.12528

>  <Cat> (1,242)
S3692

>  <Name> (1,242)
N-Ethylmaleimide (NEM)

>  <Synonyms> (1,242)
N/A

>  <Target> (1,242)
cysteine peptidases

>  <Form> (1,242)
free base

>  <CAS> (1,242)
128-53-0

>  <URL> (1,242)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,243)
1243

>  <Formula> (1,243)
C7H11ClN2O2S

>  <MolWeight> (1,243)
222.69244

>  <Cat> (1,243)
S3697

>  <Name> (1,243)
Mafenide hydrochloride

>  <Synonyms> (1,243)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (1,243)
carbonic anhydrase

>  <Form> (1,243)
hydrochloride

>  <CAS> (1,243)
138-37-4

>  <URL> (1,243)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/10092410252D

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    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
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 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,244)
1244

>  <Formula> (1,244)
C19H22ClN

>  <MolWeight> (1,244)
299.83768

>  <Cat> (1,244)
S3698

>  <Name> (1,244)
Nortriptyline hydrochloride

>  <Synonyms> (1,244)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (1,244)
Kv channels

>  <Form> (1,244)
hydrochloride

>  <CAS> (1,244)
894-71-3

>  <URL> (1,244)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/10092410252D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6286    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1272    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    1.5549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8410    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4162    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 15  2  0  0  0  0
 15 16  1  0  0  0  0
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  3 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  3  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,245)
1245

>  <Formula> (1,245)
C20H26ClNO3

>  <MolWeight> (1,245)
363.87834

>  <Cat> (1,245)
S3701

>  <Name> (1,245)
Benactyzine hydrochloride

>  <Synonyms> (1,245)
N/A

>  <Target> (1,245)
AChR

>  <Form> (1,245)
hydrochloride

>  <CAS> (1,245)
57-37-4

>  <URL> (1,245)
http://www.selleckchem.com/products/benactyzine-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/10092410252D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,246)
1246

>  <Formula> (1,246)
CH4N2O

>  <MolWeight> (1,246)
60.05526

>  <Cat> (1,246)
S3687

>  <Name> (1,246)
Urea

>  <Synonyms> (1,246)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (1,246)
Others

>  <Form> (1,246)
free base

>  <CAS> (1,246)
57-13-6

>  <URL> (1,246)
http://www.selleckchem.com/products/urea.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/10092410252D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (1,247)
1247

>  <Formula> (1,247)
C48H78O19

>  <MolWeight> (1,247)
959.12152

>  <Cat> (1,247)
S3616

>  <Name> (1,247)
Asiaticoside

>  <Synonyms> (1,247)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (1,247)
Others

>  <Form> (1,247)
free base

>  <CAS> (1,247)
16830-15-2

>  <URL> (1,247)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/10092410252D

 65 69  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,248)
1248

>  <Formula> (1,248)
C42H68N2O16

>  <MolWeight> (1,248)
856.99312

>  <Cat> (1,248)
S3622

>  <Name> (1,248)
Diammonium Glycyrrhizinate

>  <Synonyms> (1,248)
N/A

>  <Target> (1,248)
Others

>  <Form> (1,248)
ammonium salt 

>  <CAS> (1,248)
79165-06-3

>  <URL> (1,248)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,249)
1249

>  <Formula> (1,249)
C37H40N2O6

>  <MolWeight> (1,249)
608.7233

>  <Cat> (1,249)
S3611

>  <Name> (1,249)
(+)-Fangchinoline

>  <Synonyms> (1,249)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (1,249)
Others

>  <Form> (1,249)
free base

>  <CAS> (1,249)
436-77-1

>  <URL> (1,249)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,250)
1250

>  <Formula> (1,250)
C15H18O2

>  <MolWeight> (1,250)
230.30222

>  <Cat> (1,250)
S3615

>  <Name> (1,250)
Dehydrocostus Lactone

>  <Synonyms> (1,250)
N/A

>  <Target> (1,250)
 IKK¦Â

>  <Form> (1,250)
free base

>  <CAS> (1,250)
477-43-0

>  <URL> (1,250)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/10092410252D

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    2.4369    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    3.8263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9874    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7891    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    5.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
 11 17  2  0  0  0  0
  3 18  1  1  0  0  0
  9 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 20  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,251)
1251

>  <Formula> (1,251)
C17H19FN2O7S

>  <MolWeight> (1,251)
414.4053632

>  <Cat> (1,251)
S3621

>  <Name> (1,251)
Pazufloxacin mesylate

>  <Synonyms> (1,251)
T-3762, Pazucross

>  <Target> (1,251)
Antifection

>  <Form> (1,251)
methanesulfonate

>  <CAS> (1,251)
163680-77-1

>  <URL> (1,251)
http://www.selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3625 Tyramine.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6425    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,252)
1252

>  <Formula> (1,252)
C8H11NO

>  <MolWeight> (1,252)
137.17904

>  <Cat> (1,252)
S3625

>  <Name> (1,252)
Tyramine

>  <Synonyms> (1,252)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (1,252)
Others

>  <Form> (1,252)
free base

>  <CAS> (1,252)
51-67-2

>  <URL> (1,252)
http://www.selleckchem.com/products/tyramine.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/10092410252D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,253)
1253

>  <Formula> (1,253)
C10H12N2

>  <MolWeight> (1,253)
160.21568

>  <Cat> (1,253)
S3627

>  <Name> (1,253)
Tryptamine

>  <Synonyms> (1,253)
N/A

>  <Target> (1,253)
5-HT receptor

>  <Form> (1,253)
free base

>  <CAS> (1,253)
61-54-1

>  <URL> (1,253)
http://www.selleckchem.com/products/tryptamine.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/10092410252D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,254)
1254

>  <Formula> (1,254)
C8H18ClNO2

>  <MolWeight> (1,254)
195.68702

>  <Cat> (1,254)
S3684

>  <Name> (1,254)
Methacholine chloride

>  <Synonyms> (1,254)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (1,254)
muscarinic receptor

>  <Form> (1,254)
chloride

>  <CAS> (1,254)
62-51-1

>  <URL> (1,254)
http://www.selleckchem.com/products/methacholine-chloride.html

$$$$
S3704 4-Methylbenzylidene camphor.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.6720    5.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3105    7.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    5.9096    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2747    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991    7.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    2.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    5.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8274    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5275    2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    3.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
>  <Mol_ID> (1,255)
1255

>  <Formula> (1,255)
C18H22O

>  <MolWeight> (1,255)
254.36668

>  <Cat> (1,255)
S3704

>  <Name> (1,255)
4-Methylbenzylidene camphor

>  <Synonyms> (1,255)
Enzacamene, 4-MBC

>  <Target> (1,255)
Others

>  <Form> (1,255)
free base

>  <CAS> (1,255)
36861-47-9

>  <URL> (1,255)
http://www.selleckchem.com/products/4-methylbenzylidene-camphor.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.5401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    3.5301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9612    3.5679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,256)
1256

>  <Formula> (1,256)
C7H10N3NaO6S

>  <MolWeight> (1,256)
287.22557

>  <Cat> (1,256)
S3732

>  <Name> (1,256)
Avibactam sodium

>  <Synonyms> (1,256)
AVE-1330A, NXL104

>  <Target> (1,256)
 ¦Â-lactamase

>  <Form> (1,256)
sodium salt

>  <CAS> (1,256)
1192491-61-4

>  <URL> (1,256)
http://www.selleckchem.com/products/avibactam-sodium.html

$$$$
S3645 Kitasamycin.cdx
csChFnd80/10092410252D

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0180    6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    9.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  9 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
>  <Mol_ID> (1,257)
1257

>  <Formula> (1,257)
C40H67NO14

>  <MolWeight> (1,257)
785.95828

>  <Cat> (1,257)
S3645

>  <Name> (1,257)
Kitasamycin

>  <Synonyms> (1,257)
leucomycin

>  <Target> (1,257)
Antifection

>  <Form> (1,257)
free base

>  <CAS> (1,257)
1392-21-8

>  <URL> (1,257)
http://www.selleckchem.com/products/kitasamycin.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/10092410252D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,258)
1258

>  <Formula> (1,258)
C9H6O3

>  <MolWeight> (1,258)
162.14214

>  <Cat> (1,258)
S3675

>  <Name> (1,258)
Umbelliferone

>  <Synonyms> (1,258)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (1,258)
Others

>  <Form> (1,258)
free base

>  <CAS> (1,258)
93-35-6

>  <URL> (1,258)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
1259

>  <Formula> (1,259)
C9H9N3O2

>  <MolWeight> (1,259)
191.18666

>  <Cat> (1,259)
S3676

>  <Name> (1,259)
Carbendazim

>  <Synonyms> (1,259)
Mercarzole, Carbendazole

>  <Target> (1,259)
Others

>  <Form> (1,259)
free base

>  <CAS> (1,259)
10605-21-7

>  <URL> (1,259)
http://www.selleckchem.com/products/carbendazim.html

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,260)
1260

>  <Formula> (1,260)
C9H8O2

>  <MolWeight> (1,260)
148.15862

>  <Cat> (1,260)
S3677

>  <Name> (1,260)
Cinnamic acid

>  <Synonyms> (1,260)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid

>  <Target> (1,260)
Others

>  <Form> (1,260)
free base

>  <CAS> (1,260)
140-10-3

>  <URL> (1,260)
http://www.selleckchem.com/products/cinnamic-acid.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/10092410252D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 32 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,261)
1261

>  <Formula> (1,261)
C30H49N9O9

>  <MolWeight> (1,261)
679.76496

>  <Cat> (1,261)
S3668

>  <Name> (1,261)
Thymopentin

>  <Synonyms> (1,261)
TP5

>  <Target> (1,261)
Immunology & Inflammation related

>  <Form> (1,261)
free base

>  <CAS> (1,261)
69558-55-0

>  <URL> (1,261)
http://www.selleckchem.com/products/thymopentin.html

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/10092410252D

 38 39  0  0  0  0  0  0  0  0999 V2000
   15.9036   10.1746    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2786    7.2579    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.7920    4.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0022    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    2.2529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    2.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3877    2.9501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3832    4.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144    7.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896    7.1563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4231    5.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9955    6.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3640    6.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    5.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1345    4.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8523    5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 11  1  0  0  0  0
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 17 18  2  0  0  0  0
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 22 23  2  0  0  0  0
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 14 15  1  0  0  0  0
  5 14  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 37  1  6  0  0  0
 27 28  1  0  0  0  0
  9 27  1  6  0  0  0
  8 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,262)
1262

>  <Formula> (1,262)
C18H16N6Na2O8S3

>  <MolWeight> (1,262)
586.52958

>  <Cat> (1,262)
S3672

>  <Name> (1,262)
Cefonicid sodium

>  <Synonyms> (1,262)
Cefonicid sodium

>  <Target> (1,262)
Antifection

>  <Form> (1,262)
disodium salt

>  <CAS> (1,262)
61270-78-8

>  <URL> (1,262)
http://www.selleckchem.com/products/cefonicid-sodium.html

$$$$
S3674 Levamlodipine.cdx
csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6198    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    2.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9910    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  6  0  0  0
 13  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
 16  5  1  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 19  9  2  0  0  0  0
 17 10  1  0  0  0  0
 21 10  2  0  0  0  0
 20 13  1  0  0  0  0
 25 14  1  0  0  0  0
 23 15  1  0  0  0  0
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 24 20  1  0  0  0  0
 28 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,263)
1263

>  <Formula> (1,263)
C20H25ClN2O5

>  <MolWeight> (1,263)
408.8759

>  <Cat> (1,263)
S3674

>  <Name> (1,263)
Levamlodipine

>  <Synonyms> (1,263)
S-amlodipine

>  <Target> (1,263)
calcium channel

>  <Form> (1,263)
free base

>  <CAS> (1,263)
103129-82-4

>  <URL> (1,263)
http://www.selleckchem.com/products/levamlodipine.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    5.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    8.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,264)
1264

>  <Formula> (1,264)
C19H22ClNO

>  <MolWeight> (1,264)
315.83708

>  <Cat> (1,264)
S3120

>  <Name> (1,264)
Doxepin hydrochloride

>  <Synonyms> (1,264)
N/A

>  <Target> (1,264)
CYP2D6

>  <Form> (1,264)
hydrochloride

>  <CAS> (1,264)
1229-29-4

>  <URL> (1,264)
http://www.selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (1,265)
1265

>  <Formula> (1,265)
C11H14ClN

>  <MolWeight> (1,265)
195.68856

>  <Cat> (1,265)
S3690

>  <Name> (1,265)
Pargyline hydrochloride

>  <Synonyms> (1,265)
Pargylamine hydrochloride

>  <Target> (1,265)
monoamine oxidase (MAO)-B

>  <Form> (1,265)
hydrochloride 

>  <CAS> (1,265)
306-07-0

>  <URL> (1,265)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/10092410252D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
1266

>  <Formula> (1,266)
C5H4N4O2

>  <MolWeight> (1,266)
152.11086

>  <Cat> (1,266)
S3693

>  <Name> (1,266)
2,6-Dihydroxypurine

>  <Synonyms> (1,266)
xanthine, Isoxanthine

>  <Target> (1,266)
Others

>  <Form> (1,266)
free base

>  <CAS> (1,266)
69-89-6

>  <URL> (1,266)
http://www.selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
S3713 Moxidectin.cdx
csChFnd80/10092410252D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.4539   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6306   12.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,267)
1267

>  <Formula> (1,267)
C37H53NO8

>  <MolWeight> (1,267)
639.81862

>  <Cat> (1,267)
S3713

>  <Name> (1,267)
Moxidectin

>  <Synonyms> (1,267)
milbemycin B

>  <Target> (1,267)
Antifection

>  <Form> (1,267)
free base

>  <CAS> (1,267)
113507-06-5

>  <URL> (1,267)
http://www.selleckchem.com/products/moxidectin.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/10092410252D

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7224    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,268)
1268

>  <Formula> (1,268)
C25H32O2

>  <MolWeight> (1,268)
364.52038

>  <Cat> (1,268)
S3671

>  <Name> (1,268)
Quinestrol

>  <Synonyms> (1,268)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (1,268)
Estrogen/progestogen Receptor

>  <Form> (1,268)
free base

>  <CAS> (1,268)
152-43-2

>  <URL> (1,268)
http://www.selleckchem.com/products/quinestrol.html

$$$$
Iopromide.cdx
csChFnd80/10092410252D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,269)
1269

>  <Formula> (1,269)
C18H24I3N3O8

>  <MolWeight> (1,269)
791.11187

>  <Cat> (1,269)
S3207

>  <Name> (1,269)
Iopromide

>  <Synonyms> (1,269)
N/A

>  <Target> (1,269)
Others

>  <Form> (1,269)
free base

>  <CAS> (1,269)
73334-07-3

>  <URL> (1,269)
http://www.selleckchem.com/products/iopromide.html

$$$$
S3726 Selexipag.cdx
csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,270)
1270

>  <Formula> (1,270)
C26H32N4O4S

>  <MolWeight> (1,270)
496.62168

>  <Cat> (1,270)
S3726

>  <Name> (1,270)
Selexipag

>  <Synonyms> (1,270)
NS-304, ACT-293987

>  <Target> (1,270)
prostacyclin IP receptor

>  <Form> (1,270)
free base

>  <CAS> (1,270)
475086-01-2

>  <URL> (1,270)
http://www.selleckchem.com/products/selexipag.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,271)
1271

>  <Formula> (1,271)
C38H50N6O9S

>  <MolWeight> (1,271)
766.9034

>  <Cat> (1,271)
S3728

>  <Name> (1,271)
Grazoprevir

>  <Synonyms> (1,271)
MK5172

>  <Target> (1,271)
Hepatitis C Virus NS3/4A Protease

>  <Form> (1,271)
free base

>  <CAS> (1,271)
1350514-68-9

>  <URL> (1,271)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,272)
1272

>  <Formula> (1,272)
C9H12Cl2N4O2

>  <MolWeight> (1,272)
279.12318

>  <Cat> (1,272)
S3731

>  <Name> (1,272)
Tipiracil hydrochloride

>  <Synonyms> (1,272)
MA-1 hydrochloride

>  <Target> (1,272)
thymidine phosphorylase

>  <Form> (1,272)
hydrochloride

>  <CAS> (1,272)
183204-72-0

>  <URL> (1,272)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3635 Medroxyprogesterone.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,273)
1273

>  <Formula> (1,273)
C22H32O3

>  <MolWeight> (1,273)
344.48768

>  <Cat> (1,273)
S3635

>  <Name> (1,273)
Medroxyprogesterone

>  <Synonyms> (1,273)
MP

>  <Target> (1,273)
progesterone receptor

>  <Form> (1,273)
free base

>  <CAS> (1,273)
520-85-4

>  <URL> (1,273)
http://www.selleckchem.com/products/medroxyprogesterone.html

$$$$
S3636 Cefadroxil (hydrate).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,274)
1274

>  <Formula> (1,274)
C16H19N3O6S

>  <MolWeight> (1,274)
381.40356

>  <Cat> (1,274)
S3636

>  <Name> (1,274)
Cefadroxil hydrate

>  <Synonyms> (1,274)
N/A

>  <Target> (1,274)
Antifection

>  <Form> (1,274)
hydrate

>  <CAS> (1,274)
66592-87-8

>  <URL> (1,274)
http://www.selleckchem.com/products/cefadroxil-hydrate.html

$$$$
S3637 Cefpirome (sulfate).cdx
csChFnd80/10092410252D

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   18.0064    6.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9447    4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    3.2553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
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  1  2  1  0  0  0  0
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 37 38  1  0  0  0  0
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 16 40  1  1  0  0  0
 36 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,275)
1275

>  <Formula> (1,275)
C22H24N6O9S3

>  <MolWeight> (1,275)
612.65576

>  <Cat> (1,275)
S3637

>  <Name> (1,275)
Cefpirome sulfate

>  <Synonyms> (1,275)
N/A

>  <Target> (1,275)
Antifection

>  <Form> (1,275)
sulfate

>  <CAS> (1,275)
98753-19-6

>  <URL> (1,275)
http://www.selleckchem.com/products/cefpirome-sulfate.html

$$$$
S3638 Cefamandole (nafate).cdx
csChFnd80/10092410252D

 36 38  0  0  0  0  0  0  0  0999 V2000
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    9.9800    2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1922    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    4.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9895    5.1012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7709    4.4119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3607    3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800    0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6307    2.9872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3528    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3603    8.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,276)
1276

>  <Formula> (1,276)
C19H17N6NaO6S2

>  <MolWeight> (1,276)
512.49465

>  <Cat> (1,276)
S3638

>  <Synonyms> (1,276)
N/A

>  <Target> (1,276)
penicillin-binding proteins

>  <Form> (1,276)
sodium salt

>  <CAS> (1,276)
42540-40-9

>  <URL> (1,276)
http://www.selleckchem.com/products/cefamandole-nafate.html

$$$$
S3640 Methoxyphenamine (Hydrochloride).cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6361    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6410    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0024    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    4.1610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  8 10  1  0  0  0  0
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  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,277)
1277

>  <Formula> (1,277)
C11H18ClNO

>  <MolWeight> (1,277)
215.71972

>  <Cat> (1,277)
S3640

>  <Name> (1,277)
Methoxyphenamine Hydrochloride

>  <Synonyms> (1,277)
2-methoxy-N-methylamphetamine Hydrochloride, OMMA Hydrochloride

>  <Target> (1,277)
 ¦Â-adrenergic receptor

>  <Form> (1,277)
hydrochloride

>  <CAS> (1,277)
1347292

>  <URL> (1,277)
http://www.selleckchem.com/products/methoxyphenamine-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/10092410252D

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    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6335    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,278)
1278

>  <Formula> (1,278)
C13H11NO3

>  <MolWeight> (1,278)
229.23134

>  <Cat> (1,278)
S3641

>  <Name> (1,278)
Osalmid

>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
ribonucleotide reductase

>  <Form> (1,278)
free base

>  <CAS> (1,278)
526-18-1

>  <URL> (1,278)
http://www.selleckchem.com/products/osalmid.html

$$$$
S3644 Sulfamonomethoxine.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,279)
1279

>  <Formula> (1,279)
C11H12N4O3S

>  <MolWeight> (1,279)
280.30298

>  <Cat> (1,279)
S3644

>  <Name> (1,279)
Sulfamonomethoxine

>  <Synonyms> (1,279)
N/A

>  <Target> (1,279)
Antifection

>  <Form> (1,279)
free base

>  <CAS> (1,279)
1220-83-3

>  <URL> (1,279)
http://www.selleckchem.com/products/sulfamonomethoxine.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,280)
1280

>  <Formula> (1,280)
C9H14N2O4S

>  <MolWeight> (1,280)
246.28346

>  <Cat> (1,280)
S3647

>  <Name> (1,280)
Mafenide Acetate

>  <Synonyms> (1,280)
N/A

>  <Target> (1,280)
carbonic anhydrase

>  <Form> (1,280)
acetate

>  <CAS> (1,280)
13009-99-9

>  <URL> (1,280)
http://www.selleckchem.com/products/mafenide-acetate.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,281)
1281

>  <Formula> (1,281)
C16H14N2O4

>  <MolWeight> (1,281)
298.29336

>  <Cat> (1,281)
S3648

>  <Name> (1,281)
Amlexanox

>  <Synonyms> (1,281)
AA-673, CHX-3673

>  <Target> (1,281)
TBK1,IKK-¦Å

>  <Form> (1,281)
free base

>  <CAS> (1,281)
68302-57-8

>  <URL> (1,281)
http://www.selleckchem.com/products/amlexanox.html

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,282)
1282

>  <Formula> (1,282)
C44H49Cl2NO7

>  <MolWeight> (1,282)
774.76836

>  <Cat> (1,282)
S3727

>  <Name> (1,282)
Vilanterol Trifenate

>  <Synonyms> (1,282)
GW642444M Trifenate

>  <Target> (1,282)
¦Â2-adrenoceptor

>  <Form> (1,282)
trifenatate

>  <CAS> (1,282)
503070-58-4

>  <URL> (1,282)
http://www.selleckchem.com/products/vilanterol-trifenate.html

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/10092410252D

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  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,283)
1283

>  <Formula> (1,283)
C19H28Cl2N6O6S2

>  <MolWeight> (1,283)
571.49822

>  <Cat> (1,283)
S3655

>  <Name> (1,283)
Cefepime Dihydrochloride Monohydrate

>  <Synonyms> (1,283)
N/A

>  <Target> (1,283)
Antifection

>  <Form> (1,283)
dihydrochloride hydrate

>  <CAS> (1,283)
123171-59-5

>  <URL> (1,283)
http://www.selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

$$$$
S3656 Piribedil.cdx
csChFnd80/10092410252D

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,284)
1284

>  <Formula> (1,284)
C16H18N4O2

>  <MolWeight> (1,284)
298.33972

>  <Cat> (1,284)
S3656

>  <Name> (1,284)
Piribedil

>  <Synonyms> (1,284)
Trivastal, Trivastan

>  <Target> (1,284)
D3 receptor,adrenoceptor ¦Á2,D2 receptor

>  <Form> (1,284)
free base

>  <CAS> (1,284)
622744

>  <URL> (1,284)
http://www.selleckchem.com/products/piribedil.html

$$$$
S3657 Promestriene.cdx
csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.6808    2.1088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4594    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9023    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6808    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    4.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1984    2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    4.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9221    5.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0111    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7268    5.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0867    6.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    3.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  1  0  0  0
 13 15  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,285)
1285

>  <Formula> (1,285)
C22H32O2

>  <MolWeight> (1,285)
328.48828

>  <Cat> (1,285)
S3657

>  <Name> (1,285)
Promestriene

>  <Synonyms> (1,285)
3-propyl ethyl, 17B-methyl estradiol

>  <Target> (1,285)
Estrogen Receptor

>  <Form> (1,285)
free base

>  <CAS> (1,285)
39219-28-8

>  <URL> (1,285)
http://www.selleckchem.com/products/promestriene.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/10092410252D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,286)
1286

>  <Formula> (1,286)
C12H11N5O

>  <MolWeight> (1,286)
241.24864

>  <Cat> (1,286)
S3658

>  <Name> (1,286)
O6-Benzylguanine

>  <Synonyms> (1,286)
O6-BG

>  <Target> (1,286)
O6-alkylguanine DNA alkyltransferase

>  <Form> (1,286)
free base

>  <CAS> (1,286)
19916-73-5

>  <URL> (1,286)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2273    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
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  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,287)
1287

>  <Formula> (1,287)
C23H31FO6

>  <MolWeight> (1,287)
422.4870432

>  <Cat> (1,287)
S3659

>  <Name> (1,287)
Fludrocortisone acetate

>  <Synonyms> (1,287)
9¦Á-fluorocortisol acetate

>  <Target> (1,287)
others

>  <Form> (1,287)
free base

>  <CAS> (1,287)
514-36-3

>  <URL> (1,287)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3663 Afloqualone.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0865    2.8372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    4.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    0.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    4.1713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 14  2  0  0  0  0
 11 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,288)
1288

>  <Formula> (1,288)
C16H14FN3O

>  <MolWeight> (1,288)
283.3002632

>  <Cat> (1,288)
S3663

>  <Name> (1,288)
Afloqualone

>  <Synonyms> (1,288)
HQ-495

>  <Target> (1,288)
GABAA ¦Â receptor

>  <Form> (1,288)
free base

>  <CAS> (1,288)
56287-74-2

>  <URL> (1,288)
http://www.selleckchem.com/products/afloqualone.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4337    4.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    4.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    6.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    5.5344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    6.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    4.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    6.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    7.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    7.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,289)
1289

>  <Formula> (1,289)
C15H14N4O2S

>  <MolWeight> (1,289)
314.36226

>  <Cat> (1,289)
S3673

>  <Name> (1,289)
Sulfaphenazole

>  <Synonyms> (1,289)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (1,289)
CYP2C9

>  <Form> (1,289)
free base

>  <CAS> (1,289)
526-08-9

>  <URL> (1,289)
http://www.selleckchem.com/products/sulfaphenazole.html

$$$$
S3742 Cholic acid.cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,290)
1290

>  <Formula> (1,290)
C24H40O5

>  <MolWeight> (1,290)
408.5714

>  <Cat> (1,290)
S3742

>  <Name> (1,290)
Cholic acid

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Others

>  <Form> (1,290)
free base

>  <CAS> (1,290)
81-25-4

>  <URL> (1,290)
http://www.selleckchem.com/products/cholic-acid.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/10092410252D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.5758    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    6.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    8.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    7.0214    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    6.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    6.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,291)
1291

>  <Formula> (1,291)
C19H18CaN2O9

>  <MolWeight> (1,291)
458.43222

>  <Cat> (1,291)
S3711

>  <Name> (1,291)
Carbasalate Calcium

>  <Synonyms> (1,291)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (1,291)
platelet aggregation

>  <Form> (1,291)
calcium salt

>  <CAS> (1,291)
5749-67-7

>  <URL> (1,291)
http://www.selleckchem.com/products/carbasalate-calcium.html

$$$$
S3705 Chlorobutanol.cdx
csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,292)
1292

>  <Formula> (1,292)
C4H7Cl3O

>  <MolWeight> (1,292)
177.45678

>  <Cat> (1,292)
S3705

>  <Name> (1,292)
Chlorobutanol

>  <Synonyms> (1,292)
Chlorbutol, Chloreton, Chloretone, Chlortran|

>  <Target> (1,292)
Antifection

>  <Form> (1,292)
free base

>  <CAS> (1,292)
57-15-8

>  <URL> (1,292)
http://www.selleckchem.com/products/chlorobutanol.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/10092410252D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,293)
1293

>  <Formula> (1,293)
C29H24Cl2N2O7S

>  <MolWeight> (1,293)
615.48106

>  <Cat> (1,293)
S3714

>  <Name> (1,293)
Lifitegrast

>  <Synonyms> (1,293)
SAR1118

>  <Target> (1,293)
Integrin

>  <Form> (1,293)
free base

>  <CAS> (1,293)
1025967-78-5

>  <URL> (1,293)
http://www.selleckchem.com/products/lifitegrast.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,294)
1294

>  <Formula> (1,294)
C22H24O4S

>  <MolWeight> (1,294)
384.48856

>  <Cat> (1,294)
S3720

>  <Name> (1,294)
Elafibranor

>  <Synonyms> (1,294)
GFT505

>  <Target> (1,294)
PPAR¦Á,PPAR¦Ä

>  <Form> (1,294)
free base

>  <CAS> (1,294)
923978-27-2

>  <URL> (1,294)
http://www.selleckchem.com/products/elafibranor.html

$$$$
S3723 Ramosetron  Hydrochloride.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 10  5  1  6  0  0  0
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M  END
>  <Mol_ID> (1,295)
1295

>  <Formula> (1,295)
C17H18ClN3O

>  <MolWeight> (1,295)
315.79732

>  <Cat> (1,295)
S3723

>  <Name> (1,295)
Ramosetron Hydrochloride

>  <Synonyms> (1,295)
YM-060

>  <Target> (1,295)
5-HT3 receptor

>  <Form> (1,295)
hydrochloride

>  <CAS> (1,295)
132907-72-3

>  <URL> (1,295)
http://www.selleckchem.com/products/ramosetron-hydrochloride.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,296)
1296

>  <Formula> (1,296)
C49H54N8O8

>  <MolWeight> (1,296)
883.00186

>  <Cat> (1,296)
S3724

>  <Name> (1,296)
Velpatasvir

>  <Synonyms> (1,296)
GS-5816

>  <Target> (1,296)
NS5A

>  <Form> (1,296)
free base

>  <CAS> (1,296)
1377049-84-7

>  <URL> (1,296)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,297)
1297

>  <Formula> (1,297)
C29H34BrNO2

>  <MolWeight> (1,297)
508.48976

>  <Cat> (1,297)
S3735

>  <Name> (1,297)
Umeclidinium bromide

>  <Synonyms> (1,297)
N/A

>  <Target> (1,297)
mAChR

>  <Form> (1,297)
bromide

>  <CAS> (1,297)
869113-09-7

>  <URL> (1,297)
http://www.selleckchem.com/products/umeclidinium-bromide.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/10092410252D

 30 27  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,298)
1298

>  <Formula> (1,298)
C17H17N3Na2O8

>  <MolWeight> (1,298)
437.31172

>  <Cat> (1,298)
S3745

>  <Name> (1,298)
Balsalazide disodium

>  <Synonyms> (1,298)
N/A

>  <Target> (1,298)
Immunology & Inflammation related

>  <Form> (1,298)
disodium salt dihydrate

>  <CAS> (1,298)
150399-21-6

>  <URL> (1,298)
http://www.selleckchem.com/products/balsalazide-disodium.html

$$$$
S3746 Lumefantrine.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,299)
1299

>  <Formula> (1,299)
C30H32Cl3NO

>  <MolWeight> (1,299)
528.94018

>  <Cat> (1,299)
S3746

>  <Name> (1,299)
Lumefantrine

>  <Synonyms> (1,299)
benflumetol

>  <Target> (1,299)
Antifection

>  <Form> (1,299)
free base

>  <CAS> (1,299)
82186-77-4

>  <URL> (1,299)
http://www.selleckchem.com/products/lumefantrine.html

$$$$
S3689 Ethidium bromide.cdx
csChFnd80/10092410252D

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  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,300)
1300

>  <Formula> (1,300)
C21H20BrN3

>  <MolWeight> (1,300)
394.3076

>  <Cat> (1,300)
S3689

>  <Name> (1,300)
Ethidium bromide

>  <Synonyms> (1,300)
Homidium bromide, EtBr, EB

>  <Target> (1,300)
Others

>  <Form> (1,300)
bromide

>  <CAS> (1,300)
1239-45-8

>  <URL> (1,300)
http://www.selleckchem.com/products/ethidium-bromide.html

$$$$
S3706 Sarpogrelate hydrochloride.cdx
csChFnd80/10092410252D

 32 32  0  0  0  0  0  0  0  0999 V2000
   10.9123    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    2.8652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5525    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    2.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7457    4.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5525    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    5.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9214    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7019    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9214    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1230    5.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3424    4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    0.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3719    1.4169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,301)
1301

>  <Formula> (1,301)
C24H32ClNO6

>  <MolWeight> (1,301)
465.96698

>  <Cat> (1,301)
S3706

>  <Name> (1,301)
Sarpogrelate hydrochloride

>  <Synonyms> (1,301)
MCI-9042

>  <Target> (1,301)
5-HT2A, 5-HT2C, 5-HT2B

>  <Form> (1,301)
hydrochloride

>  <CAS> (1,301)
135159-51-2

>  <URL> (1,301)
http://www.selleckchem.com/products/sarpogrelate-hydrochloride.html

$$$$
S3707 Ethopabate.cdx
csChFnd80/10092410252D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,302)
1302

>  <Formula> (1,302)
C12H15NO4

>  <MolWeight> (1,302)
237.2518

>  <Cat> (1,302)
S3707

>  <Name> (1,302)
Ethopabate

>  <Synonyms> (1,302)
Ethyl pabate

>  <Target> (1,302)
Antifection

>  <Form> (1,302)
free base

>  <CAS> (1,302)
21704

>  <URL> (1,302)
http://www.selleckchem.com/products/ethopabate.html

$$$$
S3708 Sulfachloropyridazine.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,303)
1303

>  <Formula> (1,303)
C10H9ClN4O2S

>  <MolWeight> (1,303)
284.72206

>  <Cat> (1,303)
S3708

>  <Name> (1,303)
Sulfachloropyridazine

>  <Synonyms> (1,303)
N/A

>  <Target> (1,303)
Antifection

>  <Form> (1,303)
free base

>  <CAS> (1,303)
80-32-0

>  <URL> (1,303)
http://www.selleckchem.com/products/sulfachloropyridazine.html

$$$$
S3716 Flibanserin.cdx
csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4263    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    2.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    3.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    5.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677    2.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9120    3.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847    2.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2431    3.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6290    4.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2158    2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9873    4.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5740    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9600    3.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3731    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7189    5.7762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7589    7.5078    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273    6.5479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,304)
1304

>  <Formula> (1,304)
C20H21F3N4O

>  <MolWeight> (1,304)
390.4021496

>  <Cat> (1,304)
S3716

>  <Name> (1,304)
Flibanserin

>  <Synonyms> (1,304)
BIMT-17, BIMT-17-BS

>  <Target> (1,304)
5-HT1A receptor.D4 receptor,5-HT2A receptor

>  <Form> (1,304)
free base

>  <CAS> (1,304)
167933-07-5

>  <URL> (1,304)
http://www.selleckchem.com/products/flibanserin.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2150    0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6424    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    8.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9607    7.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    6.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6246    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    8.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    9.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    8.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9562    9.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   11.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   10.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9255   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144    9.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6309   11.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    8.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170    7.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6079    8.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    9.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 26 28  1  0  0  0  0
 12 23  1  0  0  0  0
 11 16  2  0  0  0  0
  5 10  2  0  0  0  0
 15 31  1  6  0  0  0
 12 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,305)
1305

>  <Formula> (1,305)
C27H40O3

>  <MolWeight> (1,305)
412.6047

>  <Cat> (1,305)
S3739

>  <Name> (1,305)
Calcipotriene

>  <Synonyms> (1,305)
Calcipotriol

>  <Target> (1,305)
Others

>  <Form> (1,305)
free base

>  <CAS> (1,305)
112965-21-6

>  <URL> (1,305)
http://www.selleckchem.com/products/calcipotriene.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,306)
1306

>  <Formula> (1,306)
C6H14ClNO5

>  <MolWeight> (1,306)
215.63206

>  <Cat> (1,306)
S3694

>  <Name> (1,306)
Glucosamine hydrochloride

>  <Synonyms> (1,306)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (1,306)
Others

>  <Form> (1,306)
hydrochloride

>  <CAS> (1,306)
66-84-2

>  <URL> (1,306)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/10092410252D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7430    4.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    4.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    5.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5430    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    6.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    7.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    7.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    9.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    8.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    7.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (1,307)
1307

>  <Formula> (1,307)
C27H45N5O5

>  <MolWeight> (1,307)
519.6767

>  <Cat> (1,307)
S3733

>  <Name> (1,307)
Boceprevir

>  <Synonyms> (1,307)
N/A

>  <Target> (1,307)
hepatitis C virus (HCV) protease

>  <Form> (1,307)
free base

>  <CAS> (1,307)
394730-60-0

>  <URL> (1,307)
http://www.selleckchem.com/products/boceprevir.html

$$$$
S3750 Sodium benzoate.cdx
csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2300    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    4.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    4.8855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    4.9819    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,308)
1308

>  <Formula> (1,308)
C7H5NaO2

>  <MolWeight> (1,308)
144.10317

>  <Cat> (1,308)
S3750

>  <Name> (1,308)
Sodium benzoate

>  <Synonyms> (1,308)
Benzoic acid sodium salt

>  <Target> (1,308)
Antifection

>  <Form> (1,308)
sodium salt

>  <CAS> (1,308)
532-32-1

>  <URL> (1,308)
http://www.selleckchem.com/products/sodium-benzoate.html

$$$$
S3730 Metaxalone.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6554    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    4.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5733    3.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    5.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8111    5.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9013    4.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,309)
1309

>  <Formula> (1,309)
C12H15NO3

>  <MolWeight> (1,309)
221.2524

>  <Cat> (1,309)
S3730

>  <Name> (1,309)
Metaxalone

>  <Synonyms> (1,309)
Skelaxin, Methaxalonum, Zorane

>  <Target> (1,309)
Others

>  <Form> (1,309)
free base

>  <CAS> (1,309)
1665-48-1

>  <URL> (1,309)
http://www.selleckchem.com/products/metaxalone.html

$$$$
S3747 Levothyroxine sodium.cdx
csChFnd80/10092410252D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6552    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    4.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    0.0253    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1980    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.4059    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    5.6020    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    1.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1500    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    3.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3627    2.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5056    2.1006    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,310)
1310

>  <Formula> (1,310)
C15H10I4NNaO4

>  <MolWeight> (1,310)
798.85185

>  <Cat> (1,310)
S3747

>  <Name> (1,310)
Levothyroxine sodium

>  <Synonyms> (1,310)
L-T4 sodium, L-Thyroxine sodium, LT4 sodium

>  <Target> (1,310)
Thyroid hormone receptor

>  <Form> (1,310)
sodium salt

>  <CAS> (1,310)
20156

>  <URL> (1,310)
http://www.selleckchem.com/products/levothyroxine-sodium.html

$$$$
S3729 Iron sucrose.cdx
csChFnd80/10092410252D

 44 39  0  0  0  0  0  0  0  0999 V2000
   10.7681   12.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9806   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5557   11.3178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7681   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1930   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9806    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1930   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8303   11.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0428   12.0178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8303    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6103    6.2300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8228    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0352    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2476    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8849    6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0974    6.9300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8849    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0848    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6599    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8724    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0848    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2972    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9345    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1470    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
M  END
>  <Mol_ID> (1,311)
1311

>  <Formula> (1,311)
C18H24Fe2O24

>  <MolWeight> (1,311)
736.05876

>  <Cat> (1,311)
S3729

>  <Name> (1,311)
Iron sucrose

>  <Synonyms> (1,311)
Iron saccharate, Sucroferric oxyhydroxide

>  <Target> (1,311)
Others

>  <Form> (1,311)
Iron saccharate

>  <CAS> (1,311)
8047-67-4

>  <URL> (1,311)
http://www.selleckchem.com/products/iron-sucrose.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/10092410252D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    2.4488    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    0.9175    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
A   16
?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (1,312)
1312

>  <Formula> (1,312)
C13H14N2R2

>  <MolWeight> (1,312)
198.26366

>  <Cat> (1,312)
S3639

>  <Name> (1,312)
Tacrine hydrochloride hydrate

>  <Synonyms> (1,312)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (1,312)
cholinesterase

>  <Form> (1,312)
hydrochloride hydrate

>  <CAS> (1,312)
206658-92-6

>  <URL> (1,312)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/10092410252D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545    5.8961    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    4.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    6.1878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6899    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093    6.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    7.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9359    8.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   10.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    4.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    8.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (1,313)
1313

>  <Formula> (1,313)
C40H54N4O10S

>  <MolWeight> (1,313)
782.94256

>  <Cat> (1,313)
S3751

>  <Name> (1,313)
Quinidine sulfate

>  <Synonyms> (1,313)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (1,313)
sodium channels

>  <Form> (1,313)
sulfate dihydrate

>  <CAS> (1,313)
6591-63-5

>  <URL> (1,313)
http://www.selleckchem.com/products/quinidine-sulfate.html

$$$$
S3741 Benznidazole.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9726    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    3.6202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6010    2.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238    2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238    3.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2352    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2357    4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482    2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,314)
1314

>  <Formula> (1,314)
C12H12N4O3

>  <MolWeight> (1,314)
260.24868

>  <Cat> (1,314)
S3741

>  <Name> (1,314)
Benznidazole

>  <Synonyms> (1,314)
Radanil

>  <Target> (1,314)
Antifection

>  <Form> (1,314)
free base

>  <CAS> (1,314)
22994-85-0

>  <URL> (1,314)
http://www.selleckchem.com/products/benznidazole.html

$$$$
Colchicine.cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16  8  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
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 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,315)
1315

>  <Formula> (1,315)
C22H25NO6

>  <MolWeight> (1,315)
399.437

>  <Cat> (1,315)
S2284

>  <Name> (1,315)
Colchicine

>  <Synonyms> (1,315)
Colchineos, Colchisol, Colcin

>  <Target> (1,315)
Microtubule Associated inhibitor 

>  <Form> (1,315)
free base

>  <CAS> (1,315)
64-86-8

>  <URL> (1,315)
http://www.selleckchem.com/products/colchicine.html

$$$$
Cinchonine.cdx
csChFnd80/10092410252D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
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 20 21  2  0  0  0  0
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 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,316)
1316

>  <Formula> (1,316)
C19H22N2O

>  <MolWeight> (1,316)
294.39078

>  <Cat> (1,316)
S2283

>  <Synonyms> (1,316)
N/A

>  <Target> (1,316)
Others

>  <Form> (1,316)
free base

>  <CAS> (1,316)
118-10-5

>  <URL> (1,316)
http://www.selleckchem.com/products/cinchonine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,317)
1317

>  <Formula> (1,317)
C19H18N4O2S

>  <MolWeight> (1,317)
366.43682

>  <Cat> (1,317)
S3666

>  <Name> (1,317)
Ilaprazole

>  <Synonyms> (1,317)
IY-81149

>  <Target> (1,317)
Proton pump,TOPK 

>  <Form> (1,317)
free base

>  <CAS> (1,317)
172152-36-2

>  <URL> (1,317)
http://www.selleckchem.com/products/ilaprazole.html

$$$$
S3643 Amitraz.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0716    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,318)
1318

>  <Formula> (1,318)
C19H23N3

>  <MolWeight> (1,318)
293.40602

>  <Cat> (1,318)
S3643

>  <Name> (1,318)
Amitraz

>  <Synonyms> (1,318)
NSC 324552

>  <Target> (1,318)
¦Á2 adrenergic receptor

>  <Form> (1,318)
free base

>  <CAS> (1,318)
33089-61-1

>  <URL> (1,318)
http://www.selleckchem.com/products/amitraz.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,319)
1319

>  <Formula> (1,319)
C9H8O3

>  <MolWeight> (1,319)
164.15802

>  <Cat> (1,319)
S4759

>  <Name> (1,319)
p-Coumaric Acid

>  <Synonyms> (1,319)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (1,319)
Antifection

>  <Form> (1,319)
free base

>  <CAS> (1,319)
501-98-4

>  <URL> (1,319)
http://www.selleckchem.com/products/p-coumaric-acid.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/10092410252D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9278    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    6.6489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7077    1.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4993    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8087    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    7.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281    5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8302   10.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 38  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,320)
1320

>  <Formula> (1,320)
C26H45NO6S

>  <MolWeight> (1,320)
499.7036

>  <Cat> (1,320)
S3654

>  <Name> (1,320)
Tauroursodeoxycholic Acid

>  <Synonyms> (1,320)
N/A

>  <Target> (1,320)
Others

>  <Form> (1,320)
free base

>  <CAS> (1,320)
14605-22-2

>  <URL> (1,320)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9962    4.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4087    4.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4225    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1307    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    4.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953    2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    5.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  1  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  1  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,321)
1321

>  <Formula> (1,321)
C15H24O

>  <MolWeight> (1,321)
220.35046

>  <Cat> (1,321)
S3983

>  <Name> (1,321)
Caryophyllene oxide

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
Others

>  <Form> (1,321)
free base

>  <CAS> (1,321)
1139-30-6

>  <URL> (1,321)
http://www.selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,322)
1322

>  <Formula> (1,322)
C18H22O4

>  <MolWeight> (1,322)
302.36488

>  <Cat> (1,322)
S3984

>  <Name> (1,322)
Nordihydroguaiaretic acid

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
lipoxygenase

>  <Form> (1,322)
free base

>  <CAS> (1,322)
500-38-9

>  <URL> (1,322)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/10092410252D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,323)
1323

>  <Formula> (1,323)
C10H18O

>  <MolWeight> (1,323)
154.24932

>  <Cat> (1,323)
S3959

>  <Name> (1,323)
(+)-Borneol

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
Others

>  <Form> (1,323)
free base

>  <CAS> (1,323)
464-43-7

>  <URL> (1,323)
http://www.selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,324)
1324

>  <Formula> (1,324)
C8H12N2

>  <MolWeight> (1,324)
136.19428

>  <Cat> (1,324)
S3956

>  <Name> (1,324)
Tetramethylpyrazine

>  <Synonyms> (1,324)
ligustrazine

>  <Target> (1,324)
PDE

>  <Form> (1,324)
free base

>  <CAS> (1,324)
1124-11-4

>  <URL> (1,324)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (1,325)
1325

>  <Formula> (1,325)
C6H13NO4

>  <MolWeight> (1,325)
163.17172

>  <Cat> (1,325)
S3839

>  <Name> (1,325)
1-Deoxynojirimycin

>  <Synonyms> (1,325)
duvoglustat, moranolin

>  <Target> (1,325)
¦Á-glucosidase

>  <Form> (1,325)
free base

>  <CAS> (1,325)
19130-96-2

>  <URL> (1,325)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,326)
1326

>  <Formula> (1,326)
C13H13ClN2O

>  <MolWeight> (1,326)
248.70812

>  <Cat> (1,326)
S3817

>  <Name> (1,326)
Harmine hydrochloride

>  <Synonyms> (1,326)
telepathine hydrochloride

>  <Target> (1,326)
DYRK1A,MNB,DYRK1B,DYRK2

>  <Form> (1,326)
hydrochloride

>  <CAS> (1,326)
343-27-1

>  <URL> (1,326)
http://www.selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,327)
1327

>  <Formula> (1,327)
C21H20O11

>  <MolWeight> (1,327)
448.3769

>  <Cat> (1,327)
S3824

>  <Name> (1,327)
Quercitrin

>  <Synonyms> (1,327)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (1,327)
Others

>  <Form> (1,327)
free base

>  <CAS> (1,327)
522-12-3

>  <URL> (1,327)
http://www.selleckchem.com/products/quercitrin.html

$$$$
S3835 Loganin.cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,328)
1328

>  <Formula> (1,328)
C17H26O10

>  <MolWeight> (1,328)
390.38234

>  <Cat> (1,328)
S3835

>  <Name> (1,328)
Loganin

>  <Synonyms> (1,328)
Loganoside

>  <Target> (1,328)
AChE,BACE1,BChE

>  <Form> (1,328)
free base

>  <CAS> (1,328)
18524-94-2

>  <URL> (1,328)
http://www.selleckchem.com/products/loganin.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (1,329)
1329

>  <Formula> (1,329)
C21H20O12

>  <MolWeight> (1,329)
464.3763

>  <Cat> (1,329)
S3842

>  <Name> (1,329)
Isoquercitrin

>  <Synonyms> (1,329)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (1,329)
Wnt/¦Â-catenin

>  <Form> (1,329)
free base

>  <CAS> (1,329)
482-35-9

>  <URL> (1,329)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/10092410252D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
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  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
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 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (1,330)
1330

>  <Formula> (1,330)
C40H58O4

>  <MolWeight> (1,330)
602.88612

>  <Cat> (1,330)
S3957

>  <Name> (1,330)
Gamma-Oryzanol

>  <Synonyms> (1,330)
N/A

>  <Target> (1,330)
Others

>  <Form> (1,330)
free base

>  <CAS> (1,330)
11042-64-1

>  <URL> (1,330)
http://www.selleckchem.com/products/gamma-oryzanol.html

$$$$
S3968 Histamine.cdx
csChFnd80/10092410252D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,331)
1331

>  <Formula> (1,331)
C5H9N3

>  <MolWeight> (1,331)
111.14506

>  <Cat> (1,331)
S3968

>  <Name> (1,331)
Histamine

>  <Synonyms> (1,331)
N/A

>  <Target> (1,331)
Histamine receptor

>  <Form> (1,331)
free base

>  <CAS> (1,331)
51-45-6

>  <URL> (1,331)
http://www.selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,332)
1332

>  <Formula> (1,332)
C19H17NaO6S

>  <MolWeight> (1,332)
396.38945

>  <Cat> (1,332)
S3766

>  <Name> (1,332)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (1,332)
N/A

>  <Target> (1,332)
CYP3A4

>  <Form> (1,332)
sodium salt

>  <CAS> (1,332)
69659-80-9

>  <URL> (1,332)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3769 Palmatine.cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,333)
1333

>  <Formula> (1,333)
C21H22NO4+

>  <MolWeight> (1,333)
352.40368

>  <Cat> (1,333)
S3769

>  <Name> (1,333)
Palmatine

>  <Synonyms> (1,333)
Berbericinine, Burasaine

>  <Target> (1,333)
AChE,BChE 

>  <Form> (1,333)
free base

>  <CAS> (1,333)
3486-67-7

>  <URL> (1,333)
http://www.selleckchem.com/products/palmatine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,334)
1334

>  <Formula> (1,334)
C8H10O2

>  <MolWeight> (1,334)
138.1638

>  <Cat> (1,334)
S3773

>  <Name> (1,334)
Tyrosol

>  <Synonyms> (1,334)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (1,334)
Others

>  <Form> (1,334)
free base

>  <CAS> (1,334)
501-94-0

>  <URL> (1,334)
http://www.selleckchem.com/products/tyrosol.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/10092410252D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   15.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   15.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   13.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    6.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922   10.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,335)
1335

>  <Formula> (1,335)
C28H35KO10

>  <MolWeight> (1,335)
570.6698

>  <Cat> (1,335)
S3774

>  <Name> (1,335)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (1,335)
N/A

>  <Target> (1,335)
Immunology & Inflammation

>  <Form> (1,335)
potassium salt

>  <CAS> (1,335)
76958-99-1

>  <URL> (1,335)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,336)
1336

>  <Formula> (1,336)
C8H13ClN2

>  <MolWeight> (1,336)
172.65522

>  <Cat> (1,336)
S3775

>  <Name> (1,336)
Ligustrazine hydrochloride

>  <Synonyms> (1,336)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (1,336)
Immunology & Inflammation

>  <Form> (1,336)
hydrochloride

>  <CAS> (1,336)
76494-51-4

>  <URL> (1,336)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
Lappaconitine.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,337)
1337

>  <Formula> (1,337)
C32H44N2O8

>  <MolWeight> (1,337)
584.70036

>  <Cat> (1,337)
S2318

>  <Name> (1,337)
Lappaconitine

>  <Synonyms> (1,337)
N/A

>  <Target> (1,337)
Sodium channel 

>  <Form> (1,337)
free base

>  <CAS> (1,337)
32854-75-4

>  <URL> (1,337)
http://www.selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/10092410252D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,338)
1338

>  <Formula> (1,338)
C8H8O4

>  <MolWeight> (1,338)
168.14672

>  <Cat> (1,338)
S3759

>  <Name> (1,338)
Norcantharidin

>  <Synonyms> (1,338)
Endothall anhydride

>  <Target> (1,338)
c-Met,EGFR

>  <Form> (1,338)
free base

>  <CAS> (1,338)
29745-04-8

>  <URL> (1,338)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3914 ¦Á-Hederin.cdx
csChFnd80/10092410252D

 56 62  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,339)
1339

>  <Formula> (1,339)
C41H66O12

>  <MolWeight> (1,339)
750.95554

>  <Cat> (1,339)
S3914

>  <Name> (1,339)
¦Á-Hederin

>  <Synonyms> (1,339)
N/A

>  <Target> (1,339)
Others

>  <Form> (1,339)
free base

>  <CAS> (1,339)
27013-91-8

>  <URL> (1,339)
http://www.selleckchem.com/products/alpha-hederin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/10092410252D

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M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,340)
1340

>  <Formula> (1,340)
C19H24ClNO4

>  <MolWeight> (1,340)
365.85116

>  <Cat> (1,340)
S3758

>  <Name> (1,340)
Sinomenine hydrochloride

>  <Synonyms> (1,340)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (1,340)
Immunology & Inflammation

>  <Form> (1,340)
hydrochloride

>  <CAS> (1,340)
6080-33-7

>  <URL> (1,340)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,341)
1341

>  <Formula> (1,341)
C35H46O20

>  <MolWeight> (1,341)
786.72774

>  <Cat> (1,341)
S3783

>  <Name> (1,341)
Echinacoside

>  <Synonyms> (1,341)
N/A

>  <Target> (1,341)
Others

>  <Form> (1,341)
free base

>  <CAS> (1,341)
82854-37-3

>  <URL> (1,341)
http://www.selleckchem.com/products/echinacoside.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/10092410252D

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   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,342)
1342

>  <Formula> (1,342)
C21H22O9

>  <MolWeight> (1,342)
418.39398

>  <Cat> (1,342)
S3930

>  <Name> (1,342)
Liquiritin

>  <Synonyms> (1,342)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (1,342)
Others

>  <Form> (1,342)
free base

>  <CAS> (1,342)
551-15-5

>  <URL> (1,342)
http://www.selleckchem.com/products/liquiritin.html

$$$$
S3754 4-Hydroxybenzoic acid.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    6.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,343)
1343

>  <Formula> (1,343)
C7H6O3

>  <MolWeight> (1,343)
138.12074

>  <Cat> (1,343)
S3754

>  <Name> (1,343)
4-Hydroxybenzoic acid

>  <Synonyms> (1,343)
p-hydroxybenzoic acid, PHBA, para-Hydroxybenzoic acid, 4-hydroxybenzoate

>  <Target> (1,343)
Others

>  <Form> (1,343)
free base

>  <CAS> (1,343)
99-96-7

>  <URL> (1,343)
http://www.selleckchem.com/products/4-hydroxybenzoic-acid.html

$$$$
S3755 Betaine.cdx
csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,344)
1344

>  <Formula> (1,344)
C5H11NO2

>  <MolWeight> (1,344)
117.14634

>  <Cat> (1,344)
S3755

>  <Name> (1,344)
Betaine

>  <Synonyms> (1,344)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (1,344)
Others

>  <Form> (1,344)
inner salt

>  <CAS> (1,344)
107-43-7

>  <URL> (1,344)
http://www.selleckchem.com/products/betaine.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,345)
1345

>  <Formula> (1,345)
C18H16O7

>  <MolWeight> (1,345)
344.31544

>  <Cat> (1,345)
S3846

>  <Name> (1,345)
Eupatilin

>  <Synonyms> (1,345)
NSC 122413

>  <Target> (1,345)
Others

>  <Form> (1,345)
free base

>  <CAS> (1,345)
22368-21-4

>  <URL> (1,345)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3948 Spermine.cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,346)
1346

>  <Formula> (1,346)
C10H26N4

>  <MolWeight> (1,346)
202.34024

>  <Cat> (1,346)
S3948

>  <Name> (1,346)
Spermine

>  <Synonyms> (1,346)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (1,346)
Others

>  <Form> (1,346)
free base

>  <CAS> (1,346)
71-44-3

>  <URL> (1,346)
http://www.selleckchem.com/products/spermine.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/10092410252D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,347)
1347

>  <Formula> (1,347)
C3H6N2O2

>  <MolWeight> (1,347)
102.09194

>  <Cat> (1,347)
S3945

>  <Name> (1,347)
L-Cycloserine

>  <Synonyms> (1,347)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (1,347)
3-ketodihydrosphingosine synthetase

>  <Form> (1,347)
free base

>  <CAS> (1,347)
339-72-0

>  <URL> (1,347)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3979 Zinc Undecylenate.cdx
csChFnd80/10092410252D

 27 24  0  0  0  0  0  0  0  0999 V2000
   14.4179    1.7498    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   13.3505    3.0039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1744    3.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1744    5.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805    3.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    3.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1638    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1638    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,348)
1348

>  <Formula> (1,348)
C22H38O4Zn

>  <MolWeight> (1,348)
431.92472

>  <Cat> (1,348)
S3979

>  <Name> (1,348)
Zinc Undecylenate

>  <Synonyms> (1,348)
Zinc diundec-10-enoate, Zinc 10-undecenoate

>  <Target> (1,348)
Antifection

>  <Form> (1,348)
zinc salt

>  <CAS> (1,348)
557-08-4

>  <URL> (1,348)
http://www.selleckchem.com/products/zinc-undecylenate.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/10092410252D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,349)
1349

>  <Formula> (1,349)
C48H82O18

>  <MolWeight> (1,349)
947.15388

>  <Cat> (1,349)
S3811

>  <Name> (1,349)
Ginsenoside Re

>  <Synonyms> (1,349)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (1,349)
Others

>  <Form> (1,349)
free base

>  <CAS> (1,349)
52286-59-6

>  <URL> (1,349)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (1,350)
1350

>  <Formula> (1,350)
C6H6O3

>  <MolWeight> (1,350)
126.11004

>  <Cat> (1,350)
S3885

>  <Name> (1,350)
Pyrogallol

>  <Synonyms> (1,350)
1,2,3-trihydroxybenzene

>  <Target> (1,350)
ROS

>  <Form> (1,350)
free base

>  <CAS> (1,350)
87-66-1

>  <URL> (1,350)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/10092410252D

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    7.1437    3.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
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M  END
>  <Mol_ID> (1,351)
1351

>  <Formula> (1,351)
C6H14O6

>  <MolWeight> (1,351)
182.17176

>  <Cat> (1,351)
S3887

>  <Name> (1,351)
L-Rhamnose monohydrate

>  <Synonyms> (1,351)
6-deoxy-L-mannose monohydrate

>  <Target> (1,351)
Others

>  <Form> (1,351)
hydrate

>  <CAS> (1,351)
6155-35-7

>  <URL> (1,351)
http://www.selleckchem.com/products/l-rhamnose-monohydrate.html

$$$$
S3889 Arteether.cdx
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,352)
1352

>  <Formula> (1,352)
C17H28O5

>  <MolWeight> (1,352)
312.40122

>  <Cat> (1,352)
S3889

>  <Name> (1,352)
Arteether

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
Others

>  <Form> (1,352)
free base

>  <CAS> (1,352)
75887-54-6

>  <URL> (1,352)
http://www.selleckchem.com/products/arteether.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/10092410252D

 14 16  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,353)
1353

>  <Formula> (1,353)
C11H6O3

>  <MolWeight> (1,353)
186.16354

>  <Cat> (1,353)
S3892

>  <Name> (1,353)
Isopsoralen

>  <Synonyms> (1,353)
angelicin

>  <Target> (1,353)
Immunology & Inflammation related

>  <Form> (1,353)
free base

>  <CAS> (1,353)
523-50-2

>  <URL> (1,353)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,354)
1354

>  <Formula> (1,354)
C10H8O4

>  <MolWeight> (1,354)
192.16812

>  <Cat> (1,354)
S3881

>  <Name> (1,354)
Scopoletin

>  <Synonyms> (1,354)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (1,354)
Immunology & Inflammation related

>  <Form> (1,354)
free base

>  <CAS> (1,354)
92-61-5

>  <URL> (1,354)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/10092410252D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,355)
1355

>  <Formula> (1,355)
C20H19NO5

>  <MolWeight> (1,355)
353.36856

>  <Cat> (1,355)
S3883

>  <Name> (1,355)
Protopine

>  <Synonyms> (1,355)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (1,355)
Calcium channel/Histamine Receptor

>  <Form> (1,355)
free base

>  <CAS> (1,355)
130-86-9

>  <URL> (1,355)
http://www.selleckchem.com/products/protopine.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,356)
1356

>  <Formula> (1,356)
C7H8ClNO2

>  <MolWeight> (1,356)
173.59692

>  <Cat> (1,356)
S3802

>  <Name> (1,356)
Trigonelline Hydrochloride

>  <Synonyms> (1,356)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (1,356)
Others

>  <Form> (1,356)
chloride

>  <CAS> (1,356)
6138-41-6

>  <URL> (1,356)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,357)
1357

>  <Formula> (1,357)
C20H28O4

>  <MolWeight> (1,357)
332.43392

>  <Cat> (1,357)
S3807

>  <Name> (1,357)
Dehydroandrographolide

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
Others

>  <Form> (1,357)
free base

>  <CAS> (1,357)
134418-28-3

>  <URL> (1,357)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    3.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    5.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    3.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    4.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    6.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2142    3.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5 10  2  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
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 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,358)
1358

>  <Formula> (1,358)
C16H14O4

>  <MolWeight> (1,358)
270.27996

>  <Cat> (1,358)
S3809

>  <Name> (1,358)
Imperatorin

>  <Synonyms> (1,358)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (1,358)
Calcium channel

>  <Form> (1,358)
free base

>  <CAS> (1,358)
482-44-0

>  <URL> (1,358)
http://www.selleckchem.com/products/imperatorin.html

$$$$
S3847 Panaxatriol.cdx
csChFnd80/10092410252D

 38 42  0  0  0  0  0  0  0  0999 V2000
    6.0432    3.4839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1653    4.1465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8036    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0432    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492    5.5891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4691    3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875    5.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5011    6.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9951    6.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3345    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    2.0893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3937    4.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,359)
1359

>  <Formula> (1,359)
C30H52O4

>  <MolWeight> (1,359)
476.73148

>  <Cat> (1,359)
S3847

>  <Name> (1,359)
Panaxatriol

>  <Synonyms> (1,359)
N/A

>  <Target> (1,359)
Others

>  <Form> (1,359)
free base

>  <CAS> (1,359)
32791-84-7

>  <URL> (1,359)
http://www.selleckchem.com/products/panaxatriol.html

$$$$
S3919 Hederacoside C.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,360)
1360

>  <Formula> (1,360)
C59H96O26

>  <MolWeight> (1,360)
1221.37794

>  <Cat> (1,360)
S3919

>  <Name> (1,360)
Hederacoside C

>  <Synonyms> (1,360)
Kalopanaxsaponin B

>  <Target> (1,360)
Others

>  <Form> (1,360)
free base

>  <CAS> (1,360)
14216-03-6

>  <URL> (1,360)
http://www.selleckchem.com/products/hederacoside-c.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/10092410252D

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   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (1,361)
1361

>  <Formula> (1,361)
C41H68O14

>  <MolWeight> (1,361)
784.97022

>  <Cat> (1,361)
S3901

>  <Name> (1,361)
Astragaloside IV

>  <Synonyms> (1,361)
AST-IV, AS-IV

>  <Target> (1,361)
Others

>  <Form> (1,361)
free base

>  <CAS> (1,361)
84687-43-4

>  <URL> (1,361)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/10092410252D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6325    4.9289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6263    3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0574    4.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2654    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.8968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4490    3.5006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8595    3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8789    4.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    5.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4354    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2162    1.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7242    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    7.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    2.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    5.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    2.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6422    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    4.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  1  7  1  6  0  0  0
  1 15  1  0  0  0  0
  4  2  1  0  0  0  0
  2 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7 25  1  1  0  0  0
  8 18  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  6  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,362)
1362

>  <Formula> (1,362)
C20H24O11

>  <MolWeight> (1,362)
440.39796

>  <Cat> (1,362)
S3781

>  <Name> (1,362)
Ginkgolide C

>  <Synonyms> (1,362)
BN-52022

>  <Target> (1,362)
Others

>  <Form> (1,362)
free base

>  <CAS> (1,362)
15291-76-6

>  <URL> (1,362)
http://www.selleckchem.com/products/ginkgolide-c.html

$$$$
S3791 Succinic acid.cdx
csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,363)
1363

>  <Formula> (1,363)
C4H6O4

>  <MolWeight> (1,363)
118.08804

>  <Cat> (1,363)
S3791

>  <Name> (1,363)
Succinic acid

>  <Synonyms> (1,363)
1,4-Butandioic Acid; 1,2-Ethanedicarboxylic acid; Amber acid; Asuccin; Butanedioic acid

>  <Target> (1,363)
Others

>  <Form> (1,363)
free base

>  <CAS> (1,363)
110-15-6

>  <URL> (1,363)
http://www.selleckchem.com/products/succinic-acid.html

$$$$
S3794 Palmitic acid.cdx
csChFnd80/10092410252D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,364)
1364

>  <Formula> (1,364)
C16H32O2

>  <MolWeight> (1,364)
256.42408

>  <Cat> (1,364)
S3794

>  <Name> (1,364)
Palmitic acid

>  <Synonyms> (1,364)
hexadecanoic acid, Cetylic acid

>  <Target> (1,364)
Others

>  <Form> (1,364)
free base

>  <CAS> (1,364)
21096

>  <URL> (1,364)
http://www.selleckchem.com/products/palmitic-acid.html

$$$$
S3797 Helicide.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,365)
1365

>  <Formula> (1,365)
C13H16O7

>  <MolWeight> (1,365)
284.26194

>  <Cat> (1,365)
S3797

>  <Name> (1,365)
Helicide

>  <Synonyms> (1,365)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (1,365)
Others

>  <Form> (1,365)
free base

>  <CAS> (1,365)
80154-34-3

>  <URL> (1,365)
http://www.selleckchem.com/products/helicide.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,366)
1366

>  <Formula> (1,366)
C7H6O4

>  <MolWeight> (1,366)
154.12014

>  <Cat> (1,366)
S3799

>  <Name> (1,366)
Gentisic acid

>  <Synonyms> (1,366)
 DHB; 2,5-dihydroxybenzoic acid; 5-Hydroxysalicylic acid; Gentianic acid; Carboxyhydroquinone

>  <Target> (1,366)
Immunology & Inflammation related

>  <Form> (1,366)
free base

>  <CAS> (1,366)
490-79-9

>  <URL> (1,366)
http://www.selleckchem.com/products/gentisic-acid.html

$$$$

csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5667    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4445    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5667    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7333    2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2223    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    4.7334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    3.9112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4446    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0000    4.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0446    3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    5.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    5.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    4.7111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 17  1  6  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  5  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
  3 25  1  1  0  0  0
 19  4  1  0  0  0  0
 20  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  8  7  1  0  0  0  0
 15  7  2  0  0  0  0
 23  8  1  0  0  0  0
 13  9  1  0  0  0  0
 12 10  1  0  0  0  0
 10 21  1  1  0  0  0
 11 22  1  6  0  0  0
 11 13  1  0  0  0  0
 16 12  1  0  0  0  0
 18 12  2  0  0  0  0
 13 24  1  6  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,367)
1367

>  <Formula> (1,367)
C20H30O4

>  <MolWeight> (1,367)
334.4498

>  <Cat> (1,367)
S3921

>  <Name> (1,367)
Lathyrol

>  <Synonyms> (1,367)
N/A

>  <Target> (1,367)
Others

>  <Form> (1,367)
free base

>  <CAS> (1,367)
34420-19-4

>  <URL> (1,367)
http://www.selleckchem.com/products/lathyrol.html

$$$$
S4754 Betulin.cdx
csChFnd80/10092410252D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,368)
1368

>  <Formula> (1,368)
C30H50O2

>  <MolWeight> (1,368)
442.7168

>  <Cat> (1,368)
S4754

>  <Name> (1,368)
Betulin

>  <Synonyms> (1,368)
betulinol, betuline, betulinic alcohol

>  <Target> (1,368)
Others

>  <Form> (1,368)
free base

>  <CAS> (1,368)
473-98-3

>  <URL> (1,368)
http://www.selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
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 11 17  2  0  0  0  0
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 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,369)
1369

>  <Formula> (1,369)
C22H18O10

>  <MolWeight> (1,369)
442.37232

>  <Cat> (1,369)
S3925

>  <Name> (1,369)
(-)-Epicatechin gallate

>  <Synonyms> (1,369)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (1,369)
Others

>  <Form> (1,369)
free base

>  <CAS> (1,369)
1257-08-5

>  <URL> (1,369)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/10092410252D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459    4.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9863    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  6  0  0  0
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free base

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487-41-2

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Swertiamarin

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free base

>  <CAS> (1,371)
17388-39-5

>  <URL> (1,371)
http://www.selleckchem.com/products/swertiamarin.html

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27848-84-6

>  <URL> (1,372)
http://www.selleckchem.com/products/nicergoline.html

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c-Met 

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1029712-80-8

>  <URL> (1,373)
http://www.selleckchem.com/products/incb28060.html

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  7  9  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,374)
1374

>  <Formula> (1,374)
C28H62Cl8N8

>  <MolWeight> (1,374)
794.46948

>  <Cat> (1,374)
S3013

>  <Name> (1,374)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (1,374)
AMD3100 

>  <Target> (1,374)
CXCR

>  <Form> (1,374)
Octahydrochloride 

>  <CAS> (1,374)
155148-31-5

>  <URL> (1,374)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Ibandronate sodium.cdx
csChFnd80/10092410252D

 21 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    5.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.5673    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5043    0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  4  5  1  0  0  0  0
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  3  4  1  0  0  0  0
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 16 17  2  0  0  0  0
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 16 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,375)
1375

>  <Formula> (1,375)
C9H25NNaO8P2

>  <MolWeight> (1,375)
360.233992

>  <Cat> (1,375)
S3148

>  <Name> (1,375)
Ibandronate sodium

>  <Synonyms> (1,375)
N/A 

>  <Target> (1,375)
Others

>  <Form> (1,375)
Sodium

>  <CAS> (1,375)
138926-19-9

>  <URL> (1,375)
http://www.selleckchem.com/products/ibandronate-sodium.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/10092410252D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,376)
1376

>  <Formula> (1,376)
C6H15ClN4O2

>  <MolWeight> (1,376)
210.6619

>  <Cat> (1,376)
S3174

>  <Name> (1,376)
L-Arginine HCl

>  <Synonyms> (1,376)
N/A 

>  <Target> (1,376)
NOS

>  <Form> (1,376)
HCl

>  <CAS> (1,376)
1119-34-2

>  <URL> (1,376)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/10092410252D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,377)
1377

>  <Formula> (1,377)
C12H18Cl2N4OS

>  <MolWeight> (1,377)
337.26852

>  <Cat> (1,377)
S3211

>  <Name> (1,377)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (1,377)
N/A

>  <Target> (1,377)
Vitamin

>  <Form> (1,377)
Hydrochloride

>  <CAS> (1,377)
24539

>  <URL> (1,377)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Palonosetron HCl.cdx
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1996    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    2.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1005    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    4.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    3.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0804    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    6.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17  2  1  1  0  0  0
  4 23  1  6  0  0  0
 17 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,378)
1378

>  <Formula> (1,378)
C19H25ClN2O

>  <MolWeight> (1,378)
332.8676

>  <Cat> (1,378)
S3050

>  <Name> (1,378)
Palonosetron HCl

>  <Synonyms> (1,378)
N/A 

>  <Target> (1,378)
5-HT Receptor

>  <Form> (1,378)
HCL

>  <CAS> (1,378)
135729-62-3

>  <URL> (1,378)
http://www.selleckchem.com/products/palonosetron-hcl.html

$$$$
Solifenacin succinate.cdx
csChFnd80/10092410252D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1569    4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,379)
1379

>  <Formula> (1,379)
C27H32N2O6

>  <MolWeight> (1,379)
480.55278

>  <Cat> (1,379)
S3048

>  <Name> (1,379)
Solifenacin succinate

>  <Synonyms> (1,379)
N/A

>  <Target> (1,379)
AChR

>  <Form> (1,379)
Succinate

>  <CAS> (1,379)
242478-38-2

>  <URL> (1,379)
http://www.selleckchem.com/products/solifenacin-succinate.html

$$$$
Besifloxacin HCl.cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.4799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6924    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1130    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2675    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.9515    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.8167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6901    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    2.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584    6.0910    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
  3 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 15  1  0  0  0  0
  7 18  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
M  END
>  <Mol_ID> (1,380)
1380

>  <Formula> (1,380)
C19H22Cl2FN3O3

>  <MolWeight> (1,380)
430.3006832

>  <Cat> (1,380)
S3055

>  <Name> (1,380)
Besifloxacin HCl (Besivance)

>  <Synonyms> (1,380)
N/A

>  <Target> (1,380)
Others

>  <Form> (1,380)
Hydrochloride

>  <CAS> (1,380)
405165-61-9

>  <URL> (1,380)
http://www.selleckchem.com/products/besifloxacin-hci.html

$$$$
Amprolium HCl.cdx
csChFnd80/10092410252D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3715    5.7653    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,381)
1381

>  <Formula> (1,381)
C14H20Cl2N4

>  <MolWeight> (1,381)
315.2414

>  <Cat> (1,381)
S4144

>  <Name> (1,381)
Amprolium HCl

>  <Synonyms> (1,381)
N/A

>  <Target> (1,381)
Vitamin

>  <Form> (1,381)
Hydrochloride

>  <CAS> (1,381)
137-88-2

>  <URL> (1,381)
http://www.selleckchem.com/products/amprolium-hcl.html

$$$$
Bacitracin.cdx
csChFnd80/10092410252D

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Antifection

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ALK

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1032900-25-6

>  <URL> (1,383)
http://www.selleckchem.com/products/ldk378.html

$$$$
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abemaciclib (LY2835219)

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>  <Target> (1,384)
CDK

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>  <CAS> (1,384)
1231930-82-7

>  <URL> (1,384)
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$$$$
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   18.9772    6.2987    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2925    0.3646    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   20.1363    6.3438    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.8863    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  2  0  0  0  0
 29 34  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
A   39
3.5H2O
M  END
>  <Mol_ID> (1,385)
1385

>  <Formula> (1,385)
C18H16N8Na2O7RS3

>  <MolWeight> (1,385)
598.54358

>  <Cat> (1,385)
S4158

>  <Name> (1,385)
Ceftriaxone Sodium Trihydrate

>  <Synonyms> (1,385)
N/A

>  <Target> (1,385)
Antifection

>  <Form> (1,385)
Free Base

>  <CAS> (1,385)
104376-79-6

>  <URL> (1,385)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/10092410252D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    3.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    8.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.3927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    8.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241   10.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    8.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    1.4433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    2.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,386)
1386

>  <Formula> (1,386)
C18H32ClN3O8P2

>  <MolWeight> (1,386)
515.862502

>  <Cat> (1,386)
S4157

>  <Name> (1,386)
Chloroquine Phosphate

>  <Synonyms> (1,386)
N/A

>  <Target> (1,386)
Others

>  <Form> (1,386)
Diphosphate

>  <CAS> (1,386)
50-63-5

>  <URL> (1,386)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
Chlortetracycline HCl.cdx
csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2888    5.8848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2888    4.4798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5023    6.5653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0863    6.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    3.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    5.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    7.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    5.8848    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8709    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9279    6.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    8.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    8.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.5653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6558    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    5.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    7.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1435    4.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    2.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    6.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    7.9653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    7.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  0  0  0  0
 21 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,387)
1387

>  <Formula> (1,387)
C22H24Cl2N2O8

>  <MolWeight> (1,387)
515.34056

>  <Cat> (1,387)
S4156

>  <Name> (1,387)
Chlortetracycline HCl

>  <Synonyms> (1,387)
N/A

>  <Target> (1,387)
Antifection

>  <Form> (1,387)
Hydrochloride

>  <CAS> (1,387)
64-72-2

>  <URL> (1,387)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

$$$$
Eprazinone 2HCl.cdx
csChFnd80/10092410252D

 30 30  0  0  0  0  0  0  0  0999 V2000
   12.8251    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8251    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   11.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.0375   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6748   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6748   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   25.7492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.7492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,388)
1388

>  <Formula> (1,388)
C24H34Cl2N2O2

>  <MolWeight> (1,388)
453.44496

>  <Cat> (1,388)
S4137

>  <Name> (1,388)
Eprazinone 2HCl

>  <Synonyms> (1,388)
N/A

>  <Target> (1,388)
Free Base

>  <Form> (1,388)
HCl

>  <CAS> (1,388)
10402-53-6

>  <URL> (1,388)
http://www.selleckchem.com/products/eprazinone-2hcl.html

$$$$
Sodium gluconate.cdx
csChFnd80/10092410252D

 14 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624    1.3617    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,389)
1389

>  <Formula> (1,389)
C6H11NaO7

>  <MolWeight> (1,389)
218.13711

>  <Cat> (1,389)
S4174

>  <Name> (1,389)
Sodium Gluconate

>  <Synonyms> (1,389)
N/A

>  <Target> (1,389)
Others

>  <Form> (1,389)
Sodium salt

>  <CAS> (1,389)
527-07-1

>  <URL> (1,389)
http://www.selleckchem.com/products/sodium-gluconate.html

$$$$
GZD824.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,390)
1390

>  <Formula> (1,390)
C31H35F3N6O7S2

>  <MolWeight> (1,390)
724.7708096

>  <Cat> (1,390)
S7194

>  <Name> (1,390)
GZD824 Dimesylate 

>  <Synonyms> (1,390)
N/A

>  <Target> (1,390)
Bcr-Abl

>  <Form> (1,390)
Mesylate

>  <CAS> (1,390)
1421783-64-3

>  <URL> (1,390)
http://www.selleckchem.com/products/gzd824.html

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/10092410252D

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   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,391)
1391

>  <Formula> (1,391)
C21H44O3

>  <MolWeight> (1,391)
344.57226

>  <Cat> (1,391)
S3982

>  <Name> (1,391)
Batyl alcohol

>  <Synonyms> (1,391)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (1,391)
Immunology & Inflammation related

>  <Form> (1,391)
free base

>  <CAS> (1,391)
544-62-7

>  <URL> (1,391)
http://www.selleckchem.com/products/batyl-alcohol.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,392)
1392

>  <Formula> (1,392)
C7H8O2

>  <MolWeight> (1,392)
124.13722

>  <Cat> (1,392)
S3872

>  <Name> (1,392)
Guaiacol

>  <Synonyms> (1,392)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (1,392)
Others

>  <Form> (1,392)
free base

>  <CAS> (1,392)
32994

>  <URL> (1,392)
http://www.selleckchem.com/products/guaiacol.html

$$$$
S3907 Bulleyaconi cine A.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,393)
1393

>  <Formula> (1,393)
C35H49NO9

>  <MolWeight> (1,393)
627.76486

>  <Cat> (1,393)
S3907

>  <Name> (1,393)
Bulleyaconi cine A

>  <Synonyms> (1,393)
Bulleyaconitine A, Bulleyaconi cine A

>  <Target> (1,393)
Sodium channel

>  <Form> (1,393)
free base

>  <CAS> (1,393)
107668-79-1

>  <URL> (1,393)
http://www.selleckchem.com/products/bulleyaconi-cine-a.html

$$$$
S3909 Catalpol.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,394)
1394

>  <Formula> (1,394)
C15H22O10

>  <MolWeight> (1,394)
362.32918

>  <Cat> (1,394)
S3909

>  <Name> (1,394)
Catalpol

>  <Synonyms> (1,394)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (1,394)
Others

>  <Form> (1,394)
free base

>  <CAS> (1,394)
2415-24-9

>  <URL> (1,394)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,395)
1395

>  <Formula> (1,395)
C42H72O14

>  <MolWeight> (1,395)
801.01268

>  <Cat> (1,395)
S3923

>  <Name> (1,395)
Ginsenoside Rg1

>  <Synonyms> (1,395)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (1,395)
Others

>  <Form> (1,395)
free base

>  <CAS> (1,395)
22427-39-0

>  <URL> (1,395)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/10092410252D

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    4.4889   10.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491   18.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0027   16.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    3.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190   16.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   11.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   11.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 78  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
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 29 25  1  1  0  0  0
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 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
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 31 36  1  0  0  0  0
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 41 48  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (1,396)
1396

>  <Formula> (1,396)
C54H92O23

>  <MolWeight> (1,396)
1109.29448

>  <Cat> (1,396)
S3924

>  <Name> (1,396)
Ginsenoside Rb1

>  <Synonyms> (1,396)
Gypenoside ¢ó

>  <Target> (1,396)
Others

>  <Form> (1,396)
free base

>  <CAS> (1,396)
41753-43-9

>  <URL> (1,396)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/10092410252D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9209    2.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6020    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1920    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7722    5.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 21  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21  1  1  0  0  0  0
  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,397)
1397

>  <Formula> (1,397)
C17H21NO3

>  <MolWeight> (1,397)
287.35354

>  <Cat> (1,397)
S3866

>  <Name> (1,397)
Galanthamine

>  <Synonyms> (1,397)
Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (1,397)
acetylcholinesterase

>  <Form> (1,397)
free base

>  <CAS> (1,397)
357-70-0

>  <URL> (1,397)
http://www.selleckchem.com/products/galanthamine.html

$$$$
S3868 Harmine.cdx
csChFnd80/10092410252D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,398)
1398

>  <Formula> (1,398)
C13H12N2O

>  <MolWeight> (1,398)
212.24718

>  <Cat> (1,398)
S3868

>  <Name> (1,398)
Harmine

>  <Synonyms> (1,398)
telepathine

>  <Target> (1,398)
PPAR¦Ã,MAO-A

>  <Form> (1,398)
free base

>  <CAS> (1,398)
442-51-3

>  <URL> (1,398)
http://www.selleckchem.com/products/harmine.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (1,399)
1399

>  <Formula> (1,399)
C7H14O6

>  <MolWeight> (1,399)
194.18246

>  <Cat> (1,399)
S3870

>  <Name> (1,399)
D-Pinitol

>  <Synonyms> (1,399)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (1,399)
Others

>  <Form> (1,399)
free base

>  <CAS> (1,399)
10284-63-6

>  <URL> (1,399)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,400)
1400

>  <Formula> (1,400)
C6H12O6

>  <MolWeight> (1,400)
180.15588

>  <Cat> (1,400)
S3849

>  <Name> (1,400)
D-Galactose

>  <Synonyms> (1,400)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (1,400)
Others

>  <Form> (1,400)
free base

>  <CAS> (1,400)
59-23-4

>  <URL> (1,400)
http://www.selleckchem.com/products/d-galactose.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/10092410252D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,401)
1401

>  <Formula> (1,401)
C6H15NO9S

>  <MolWeight> (1,401)
277.2496

>  <Cat> (1,401)
S3850

>  <Name> (1,401)
Glucosamine sulfate

>  <Synonyms> (1,401)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (1,401)
Others

>  <Form> (1,401)
sulfate

>  <CAS> (1,401)
29031-19-4

>  <URL> (1,401)
http://www.selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3851 Camphor.cdx
csChFnd80/10092410252D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,402)
1402

>  <Formula> (1,402)
C10H16O

>  <MolWeight> (1,402)
152.23344

>  <Cat> (1,402)
S3851

>  <Name> (1,402)
Camphor

>  <Synonyms> (1,402)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (1,402)
Others

>  <Form> (1,402)
free base

>  <CAS> (1,402)
76-22-2

>  <URL> (1,402)
http://www.selleckchem.com/products/camphor.html

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3062    4.2163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5187    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    2.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    6.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    8.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750    6.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315    9.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3876    6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455    0.5972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,403)
1403

>  <Formula> (1,403)
C21H26ClNO4

>  <MolWeight> (1,403)
391.88844

>  <Cat> (1,403)
S3854

>  <Name> (1,403)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (1,403)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (1,403)
Others

>  <Form> (1,403)
hydrochloride

>  <CAS> (1,403)
6024-85-7

>  <URL> (1,403)
http://www.selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3856 Allantoin.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,404)
1404

>  <Formula> (1,404)
C4H6N4O3

>  <MolWeight> (1,404)
158.11544

>  <Cat> (1,404)
S3856

>  <Name> (1,404)
Allantoin

>  <Synonyms> (1,404)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (1,404)
Others

>  <Form> (1,404)
free base

>  <CAS> (1,404)
97-59-6

>  <URL> (1,404)
http://www.selleckchem.com/products/allantoin.html

$$$$
S3858 Lawsone.cdx
csChFnd80/10092410252D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,405)
1405

>  <Formula> (1,405)
C10H6O3

>  <MolWeight> (1,405)
174.15284

>  <Cat> (1,405)
S3858

>  <Name> (1,405)
Lawsone

>  <Synonyms> (1,405)
Hennotannic acid; 2-hydroxy-1,4-naphthoquinone

>  <Target> (1,405)
Others

>  <Form> (1,405)
free base

>  <CAS> (1,405)
83-72-7

>  <URL> (1,405)
http://www.selleckchem.com/products/lawsone.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/10092410252D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,406)
1406

>  <Formula> (1,406)
C15H24N2O

>  <MolWeight> (1,406)
248.36386

>  <Cat> (1,406)
S3895

>  <Name> (1,406)
Sophoridine

>  <Synonyms> (1,406)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (1,406)
Others

>  <Form> (1,406)
free base

>  <CAS> (1,406)
6882-68-4

>  <URL> (1,406)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,407)
1407

>  <Formula> (1,407)
C21H24O6

>  <MolWeight> (1,407)
372.41166

>  <Cat> (1,407)
S3897

>  <Name> (1,407)
(-)-Arctigenin

>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
Others

>  <Form> (1,407)
free base

>  <CAS> (1,407)
7770-78-7

>  <URL> (1,407)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/10092410252D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 18  1  0  0  0  0
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 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,408)
1408

>  <Formula> (1,408)
C20H16N2O5

>  <MolWeight> (1,408)
364.35144

>  <Cat> (1,408)
S3898

>  <Name> (1,408)
Hydroxy Camptothecine

>  <Synonyms> (1,408)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (1,408)
DNA topoisomerase I

>  <Form> (1,408)
free base

>  <CAS> (1,408)
64439-81-2

>  <URL> (1,408)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/10092410252D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
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 11 12  1  0  0  0  0
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 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,409)
1409

>  <Formula> (1,409)
C30H48O4

>  <MolWeight> (1,409)
472.69972

>  <Cat> (1,409)
S3899

>  <Name> (1,409)
Hederagenin

>  <Synonyms> (1,409)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (1,409)
Others

>  <Form> (1,409)
free base

>  <CAS> (1,409)
465-99-6

>  <URL> (1,409)
http://www.selleckchem.com/products/hederagenin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4 11  1  0  0  0  0
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 11 12  1  0  0  0  0
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 20 22  1  0  0  0  0
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  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,410)
1410

>  <Formula> (1,410)
C20H30O3

>  <MolWeight> (1,410)
318.4504

>  <Cat> (1,410)
S3905

>  <Name> (1,410)
Iso-Steviol

>  <Synonyms> (1,410)
N/A

>  <Target> (1,410)
Others

>  <Form> (1,410)
free base

>  <CAS> (1,410)
27975-19-5

>  <URL> (1,410)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S3876 Indigo.cdx
csChFnd80/10092410252D

 20 23  0  0  0  0  0  0  0  0999 V2000
    5.9793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    3.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,411)
1411

>  <Formula> (1,411)
C16H10N2O2

>  <MolWeight> (1,411)
262.2628

>  <Cat> (1,411)
S3876

>  <Name> (1,411)
Indigo

>  <Synonyms> (1,411)
Indigotin

>  <Target> (1,411)
Others

>  <Form> (1,411)
free base

>  <CAS> (1,411)
482-89-3

>  <URL> (1,411)
http://www.selleckchem.com/products/indigo.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4206    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0592    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    9.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,412)
1412

>  <Formula> (1,412)
C15H14O4

>  <MolWeight> (1,412)
258.26926

>  <Cat> (1,412)
S4779

>  <Name> (1,412)
Menadiol Diacetate

>  <Synonyms> (1,412)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (1,412)
Others

>  <Form> (1,412)
free base

>  <CAS> (1,412)
573-20-6

>  <URL> (1,412)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,413)
1413

>  <Formula> (1,413)
C8H7NS

>  <MolWeight> (1,413)
149.21288

>  <Cat> (1,413)
S4783

>  <Name> (1,413)
Benzyl isothiocyanate

>  <Synonyms> (1,413)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (1,413)
Others

>  <Form> (1,413)
free base

>  <CAS> (1,413)
622-78-6

>  <URL> (1,413)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.1392    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    4.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4064    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    6.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  8 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,414)
1414

>  <Formula> (1,414)
C11H12N2O3

>  <MolWeight> (1,414)
220.22458

>  <Cat> (1,414)
S4769

>  <Name> (1,414)
L-5-Hydroxytryptophan

>  <Synonyms> (1,414)
L-oxitriptan

>  <Target> (1,414)
Others

>  <Form> (1,414)
free base

>  <CAS> (1,414)
895096

>  <URL> (1,414)
http://www.selleckchem.com/products/l-5-hydroxytryptophan.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,415)
1415

>  <Formula> (1,415)
C12H16O3

>  <MolWeight> (1,415)
208.25364

>  <Cat> (1,415)
S4772

>  <Name> (1,415)
alpha-Asarone

>  <Synonyms> (1,415)
trans-Asarone

>  <Target> (1,415)
Others

>  <Form> (1,415)
free base

>  <CAS> (1,415)
2883-98-9

>  <URL> (1,415)
http://www.selleckchem.com/products/alpha-asarone.html

$$$$
S4803 Thymidine.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1051    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9237    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918    3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    8.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   10.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    8.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,416)
1416

>  <Formula> (1,416)
C10H14N2O5

>  <MolWeight> (1,416)
242.22856

>  <Cat> (1,416)
S4803

>  <Name> (1,416)
Thymidine

>  <Synonyms> (1,416)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine

>  <Target> (1,416)
Others

>  <Form> (1,416)
free base

>  <CAS> (1,416)
50-89-5

>  <URL> (1,416)
http://www.selleckchem.com/products/thymidine.html

$$$$
S4768 Melibiose.cdx
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    3.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    3.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    2.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    2.0952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0065    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.4036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8644    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4398    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    2.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
 12  8  1  1  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,417)
1417

>  <Formula> (1,417)
C12H22O11

>  <MolWeight> (1,417)
342.29648

>  <Cat> (1,417)
S4768

>  <Name> (1,417)
Melibiose

>  <Synonyms> (1,417)
Galalpha1-6Glcbeta

>  <Target> (1,417)
Others

>  <Form> (1,417)
free base

>  <CAS> (1,417)
585-99-9

>  <URL> (1,417)
http://www.selleckchem.com/products/melibiose.html

$$$$
S3950 Maltitol.cdx
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.4956    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1956    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    6.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5956    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4872    7.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3993    6.0630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3999    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2956    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1223    7.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1875    8.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    4.8497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5956    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    8.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092    8.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  6  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,418)
1418

>  <Formula> (1,418)
C12H24O11

>  <MolWeight> (1,418)
344.31236

>  <Cat> (1,418)
S3950

>  <Name> (1,418)
Maltitol

>  <Synonyms> (1,418)
Maltisorb, 4-O-¦Á-glucopyranosyl-D-sorbitol

>  <Target> (1,418)
Others

>  <Form> (1,418)
free base

>  <CAS> (1,418)
585-88-6

>  <URL> (1,418)
http://www.selleckchem.com/products/maltitol.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,419)
1419

>  <Formula> (1,419)
C76H52O46

>  <MolWeight> (1,419)
1701.19848

>  <Cat> (1,419)
S3951

>  <Name> (1,419)
Tannic acid

>  <Synonyms> (1,419)
Gallotannic acid

>  <Target> (1,419)
CXCR4 

>  <Form> (1,419)
free base

>  <CAS> (1,419)
1401-55-4

>  <URL> (1,419)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/10092410252D

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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,420)
1420

>  <Formula> (1,420)
C15H10O2

>  <MolWeight> (1,420)
222.2387

>  <Cat> (1,420)
S3967

>  <Name> (1,420)
Flavone

>  <Synonyms> (1,420)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (1,420)
Others

>  <Form> (1,420)
free base

>  <CAS> (1,420)
525-82-6

>  <URL> (1,420)
http://www.selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,421)
1421

>  <Formula> (1,421)
C7H6O4

>  <MolWeight> (1,421)
154.12014

>  <Cat> (1,421)
S3975

>  <Name> (1,421)
Protocatechuic acid

>  <Synonyms> (1,421)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (1,421)
Others

>  <Form> (1,421)
free base

>  <CAS> (1,421)
99-50-3

>  <URL> (1,421)
http://www.selleckchem.com/products/protocatechuic-acid.html

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/10092410252D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7020    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3545    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (1,422)
1422

>  <Formula> (1,422)
C10H18O

>  <MolWeight> (1,422)
154.24932

>  <Cat> (1,422)
S3977

>  <Name> (1,422)
(-)-Borneol

>  <Synonyms> (1,422)
L-Borneol

>  <Target> (1,422)
Others

>  <Form> (1,422)
free base

>  <CAS> (1,422)
464-45-9

>  <URL> (1,422)
http://www.selleckchem.com/products/l-borneol.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,423)
1423

>  <Formula> (1,423)
C8H11NO3

>  <MolWeight> (1,423)
169.17784

>  <Cat> (1,423)
S3980

>  <Name> (1,423)
Pyridoxine

>  <Synonyms> (1,423)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (1,423)
Others

>  <Form> (1,423)
free base

>  <CAS> (1,423)
65-23-6

>  <URL> (1,423)
http://www.selleckchem.com/products/pyridoxine.html

$$$$
CEFTIN (cefuroxime axetil).cdx
csChFnd80/10092410252D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.3817    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    1.6481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    4.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4148    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6230    3.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    7.9359    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4106    8.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    7.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    2.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    3.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    4.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    5.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0395    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  4  1  0  0  0  0
  1  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 16 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,424)
1424

>  <Formula> (1,424)
C20H22N4O10S

>  <MolWeight> (1,424)
510.47448

>  <Cat> (1,424)
S4813

>  <Name> (1,424)
Cefuroxime axetil

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
Antifection

>  <Form> (1,424)
free base

>  <CAS> (1,424)
64544-07-6

>  <URL> (1,424)
http://www.selleckchem.com/products/cefuroxime-axetil.html

$$$$
S4843 Potassium acetate.cdx
csChFnd80/10092410252D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,425)
1425

>  <Formula> (1,425)
C2H3KO2

>  <MolWeight> (1,425)
98.14232

>  <Cat> (1,425)
S4843

>  <Name> (1,425)
Potassium acetate

>  <Synonyms> (1,425)
Diuretic salt, Potassium ethanoate

>  <Target> (1,425)
Others

>  <Form> (1,425)
potassium salt

>  <CAS> (1,425)
127-08-2

>  <URL> (1,425)
http://www.selleckchem.com/products/potassium-acetate.html

$$$$
S4844 Cefcapene Pivoxil Hydrochloride.cdx
csChFnd80/10092410252D

 41 41  0  0  0  0  0  0  0  0999 V2000
    9.8469    3.9919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    6.1425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    6.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5073    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    4.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4703    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7224    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5439    6.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8714    6.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9376    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    6.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    8.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1823    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9376    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    3.8298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    5.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3826    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837    6.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    0.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    1.6925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    9.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,426)
1426

>  <Formula> (1,426)
C23H32ClN5O9S2

>  <MolWeight> (1,426)
622.11128

>  <Cat> (1,426)
S4844

>  <Name> (1,426)
Cefcapene Pivoxil Hydrochloride

>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
Others

>  <Form> (1,426)
hydrochloride, hydrate

>  <CAS> (1,426)
147816-24-8

>  <URL> (1,426)
http://www.selleckchem.com/products/cefcapene-pivoxil-hydrochloride.html

$$$$
S5005 Cefotiam hydrochloride.cdx
csChFnd80/10092410252D

 37 38  0  0  0  0  0  0  0  0999 V2000
   17.5936    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575    3.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1960    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5936    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6209    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413    4.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8333    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8790    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2514    5.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0457    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5267    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3247    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1921    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4387    3.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2615    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6158    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5615    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    3.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6269    1.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.9472    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1663    5.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0783    6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4733    6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  7  8  1  0  0  0  0
 10 13  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
  8  1  1  1  0  0  0
 16  1  1  0  0  0  0
 11  2  1  0  0  0  0
 29  3  1  0  0  0  0
  5 35  1  6  0  0  0
M  END
>  <Mol_ID> (1,427)
1427

>  <Formula> (1,427)
C18H25Cl2N9O4S3

>  <MolWeight> (1,427)
598.55

>  <Cat> (1,427)
S5005

>  <Name> (1,427)
Cefotiam hydrochloride

>  <Synonyms> (1,427)
Cefotiam dihydrochloride, Halospor, Pansporin, Pansporine

>  <Target> (1,427)
Antifection

>  <Form> (1,427)
dihydrochloride

>  <CAS> (1,427)
66309-69-1

>  <URL> (1,427)
http://www.selleckchem.com/products/cefotiam-hydrochloride.html

$$$$
S5009 Brivudine.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    8.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,428)
1428

>  <Formula> (1,428)
C11H13BrN2O5

>  <MolWeight> (1,428)
333.13532

>  <Cat> (1,428)
S5009

>  <Name> (1,428)
Brivudine

>  <Synonyms> (1,428)
BVDU

>  <Target> (1,428)
Antifection

>  <Form> (1,428)
free base

>  <CAS> (1,428)
69304-47-8

>  <URL> (1,428)
http://www.selleckchem.com/products/brivudine.html

$$$$
S3985 Methyl 4-hydroxybenzoate.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6354    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,429)
1429

>  <Formula> (1,429)
C8H8O3

>  <MolWeight> (1,429)
152.14732

>  <Cat> (1,429)
S3985

>  <Name> (1,429)
Methyl 4-hydroxybenzoate

>  <Synonyms> (1,429)
Methylparaben, Methyl paraben, Methyl p-hydroxybenzoate, Nipagin, Methyl parahydroxybenzoate

>  <Target> (1,429)
Others

>  <Form> (1,429)
free base

>  <CAS> (1,429)
99-76-3

>  <URL> (1,429)
http://www.selleckchem.com/products/methyl-4-hydroxybenzoate.html

$$$$
S3986 L(+)-Arabinose.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5107    1.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1047    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2102    2.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4909    3.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0861    3.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  7  1  6  0  0  0
  5  2  1  0  0  0  0
  2  8  1  1  0  0  0
  4  3  1  0  0  0  0
  3  9  1  6  0  0  0
  6  4  1  0  0  0  0
  5 10  1  1  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,430)
1430

>  <Formula> (1,430)
C5H10O5

>  <MolWeight> (1,430)
150.1299

>  <Cat> (1,430)
S3986

>  <Name> (1,430)
L(+)-Arabinose

>  <Synonyms> (1,430)
L(+)-Pectinose

>  <Target> (1,430)
Others

>  <Form> (1,430)
free base

>  <CAS> (1,430)
87-72-9

>  <URL> (1,430)
http://www.selleckchem.com/products/l-arabinose.html

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,431)
1431

>  <Formula> (1,431)
C11H12N2O2

>  <MolWeight> (1,431)
204.22518

>  <Cat> (1,431)
S3987

>  <Name> (1,431)
L-Tryptophan

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
Others

>  <Form> (1,431)
free base

>  <CAS> (1,431)
73-22-3

>  <URL> (1,431)
http://www.selleckchem.com/products/l-tryptophan.html

$$$$
S3992 D-(+)-Trehalose dihydrate.cdx
csChFnd80/10092410252D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.1650    4.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8836    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    6.2929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6648    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3837    6.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9520    7.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8153    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    8.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4462    1.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8836    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8153    6.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8746    5.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    2.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0145    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    3.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,432)
1432

>  <Formula> (1,432)
C12H26O13

>  <MolWeight> (1,432)
378.32704

>  <Cat> (1,432)
S3992

>  <Name> (1,432)
D-(+)-Trehalose dihydrate

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
Others

>  <Form> (1,432)
dihydrate

>  <CAS> (1,432)
6138-23-4

>  <URL> (1,432)
http://www.selleckchem.com/products/d-trehalose-dihyd.html

$$$$
S3995 Guaiazulene.cdx
csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.2834    3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    5.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    3.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    5.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,433)
1433

>  <Formula> (1,433)
C15H18

>  <MolWeight> (1,433)
198.30342

>  <Cat> (1,433)
S3995

>  <Name> (1,433)
Guaiazulene

>  <Synonyms> (1,433)
azulon, Vetivazulen

>  <Target> (1,433)
Others

>  <Form> (1,433)
free base

>  <CAS> (1,433)
489-84-9

>  <URL> (1,433)
http://www.selleckchem.com/products/guaiazulene.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,434)
1434

>  <Formula> (1,434)
C8H14O2S2

>  <MolWeight> (1,434)
206.32556

>  <Cat> (1,434)
S3996

>  <Name> (1,434)
Thioctic acid

>  <Synonyms> (1,434)
DL-¦Á-Lipoic Acid

>  <Target> (1,434)
Others

>  <Form> (1,434)
free base

>  <CAS> (1,434)
1077-28-7

>  <URL> (1,434)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3997 Oxaceprol.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6218    2.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4980    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    4.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9939    3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,435)
1435

>  <Formula> (1,435)
C7H11NO4

>  <MolWeight> (1,435)
173.16654

>  <Cat> (1,435)
S3997

>  <Name> (1,435)
Oxaceprol

>  <Synonyms> (1,435)
N-acetyl-L-hydroxyproline

>  <Target> (1,435)
Others

>  <Form> (1,435)
free base

>  <CAS> (1,435)
33996-33-7

>  <URL> (1,435)
http://www.selleckchem.com/products/oxaceprol.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (1,436)
1436

>  <Formula> (1,436)
C8H14O2S2

>  <MolWeight> (1,436)
206.32556

>  <Cat> (1,436)
S3998

>  <Name> (1,436)
(+)-¦Á-Lipoic acid

>  <Synonyms> (1,436)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (1,436)
Others

>  <Form> (1,436)
free base

>  <CAS> (1,436)
1200-22-2

>  <URL> (1,436)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4812 Ceftizoxime.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.9527    2.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9527    4.1455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4293    7.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    5.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    7.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    5.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    4.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    8.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    8.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    9.3925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0472    4.8374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2546    2.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    5.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    1.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2398    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055    9.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2546    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633    5.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
 18  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  1  0  0  0
 15  4  1  0  0  0  0
  4 26  1  6  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 13  5  2  0  0  0  0
 12  6  1  0  0  0  0
 16  6  2  0  0  0  0
  7 10  1  0  0  0  0
 17  7  2  0  0  0  0
 11  8  2  0  0  0  0
 10  9  1  0  0  0  0
 19 10  2  0  0  0  0
 22 11  1  0  0  0  0
 14 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 23  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,437)
1437

>  <Formula> (1,437)
C13H13N5O5S2

>  <MolWeight> (1,437)
383.40282

>  <Cat> (1,437)
S4812

>  <Name> (1,437)
Ceftizoxime

>  <Synonyms> (1,437)
N/A

>  <Target> (1,437)
Others

>  <Form> (1,437)
free base

>  <CAS> (1,437)
68401-81-0

>  <URL> (1,437)
http://www.selleckchem.com/products/ceftizoxime.html

$$$$
S4817 Atenolol.cdx
csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,438)
1438

>  <Formula> (1,438)
C14H22N2O3

>  <MolWeight> (1,438)
266.33608

>  <Cat> (1,438)
S4817

>  <Name> (1,438)
Atenolol

>  <Synonyms> (1,438)
Tenormin, Normiten, Blokium

>  <Target> (1,438)
¦Â1 receptor,¦Â2 receptor

>  <Form> (1,438)
free base

>  <CAS> (1,438)
29122-68-7

>  <URL> (1,438)
http://www.selleckchem.com/products/atenolol.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/10092410252D

 35 32  0  0  0  0  0  0  0  0999 V2000
   18.5444    4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7568    5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5444    3.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9760    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901    5.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901    6.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    7.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7720    6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9760    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    8.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1946    9.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025    7.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025    8.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    4.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8379    5.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8837    4.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5870    3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,439)
1439

>  <Formula> (1,439)
C21H37ClN4O8S

>  <MolWeight> (1,439)
541.05848

>  <Cat> (1,439)
S4838

>  <Name> (1,439)
Acotiamide hydrochloride

>  <Synonyms> (1,439)
YM-443 HCl, Z-338 HCl

>  <Target> (1,439)
acetylcholinesterase

>  <Form> (1,439)
hydrochloride trihydrate

>  <CAS> (1,439)
773092-05-0

>  <URL> (1,439)
http://www.selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S4854 Bedaquiline fumarate.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,440)
1440

>  <Formula> (1,440)
C36H35BrN2O6

>  <MolWeight> (1,440)
671.5769

>  <Cat> (1,440)
S4854

>  <Name> (1,440)
Bedaquiline fumarate

>  <Synonyms> (1,440)
TMC-207

>  <Target> (1,440)
Antifection

>  <Form> (1,440)
fumarate

>  <CAS> (1,440)
845533-86-0

>  <URL> (1,440)
http://www.selleckchem.com/products/bedaquiline-fumarate.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,441)
1441

>  <Formula> (1,441)
C35H46ClN5O9S

>  <MolWeight> (1,441)
748.28584

>  <Cat> (1,441)
S4935

>  <Name> (1,441)
Asunaprevir

>  <Synonyms> (1,441)
BMS-650032

>  <Target> (1,441)
hepatitis C virus enzyme serine protease NS

>  <Form> (1,441)
free base

>  <CAS> (1,441)
630420-16-5

>  <URL> (1,441)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5007 Delamanid.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,442)
1442

>  <Formula> (1,442)
C25H25F3N4O6

>  <MolWeight> (1,442)
534.4844096

>  <Cat> (1,442)
S5007

>  <Name> (1,442)
Delamanid

>  <Synonyms> (1,442)
OPC-67683

>  <Target> (1,442)
Others

>  <Form> (1,442)
free base

>  <CAS> (1,442)
681492-22-8

>  <URL> (1,442)
http://www.selleckchem.com/products/delamanid.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,443)
1443

>  <Formula> (1,443)
C38H47N5O7S2

>  <MolWeight> (1,443)
749.93908

>  <Cat> (1,443)
S5015

>  <Name> (1,443)
TMC-435, TMC-435350

>  <Synonyms> (1,443)
TMC-435, TMC-435350

>  <Target> (1,443)
HCV NS3/4A protease

>  <Form> (1,443)
free base

>  <CAS> (1,443)
923604-59-5

>  <URL> (1,443)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S4978 Azathramycin.cdx
csChFnd80/10092410252D

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 49 35  1  0  0  0  0
 39 50  1  6  0  0  0
 51 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,444)
1444

>  <Formula> (1,444)
C37H70N2O12

>  <MolWeight> (1,444)
734.9579

>  <Cat> (1,444)
S4978

>  <Name> (1,444)
Azathramycin

>  <Synonyms> (1,444)
Azaerythromycin A, Azaerythromycin

>  <Target> (1,444)
Anti-infection

>  <CAS> (1,444)
76801-85-9

>  <URL> (1,444)
http://selleckchem.com/products/azathramycin.html

$$$$
S4980 Anamorelin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,445)
1445

>  <Formula> (1,445)
C31H42N6O3

>  <MolWeight> (1,445)
546.70358

>  <Cat> (1,445)
S4980

>  <Name> (1,445)
Anamorelin

>  <Synonyms> (1,445)
ONO-7643, RC-1291, ST-1291

>  <Target> (1,445)
Others

>  <Form> (1,445)
free base

>  <CAS> (1,445)
249921-19-5

>  <URL> (1,445)
http://selleckchem.com/products/anamorelin.html

$$$$
S3074 Chlortalidone.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,446)
1446

>  <Formula> (1,446)
C14H11ClN2O4S

>  <MolWeight> (1,446)
338.76614

>  <Cat> (1,446)
S3074

>  <Name> (1,446)
Chlorthalidone

>  <Synonyms> (1,446)
Chlortalidone

>  <Target> (1,446)
Others

>  <Form> (1,446)
free base

>  <CAS> (1,446)
77-36-1

>  <URL> (1,446)
http://selleckchem.com/products/chlorthalidone-chlortalidone.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,447)
1447

>  <Formula> (1,447)
C48H78O20

>  <MolWeight> (1,447)
975.12092

>  <Cat> (1,447)
S3843

>  <Name> (1,447)
Madecassoside

>  <Synonyms> (1,447)
Asiaticoside A

>  <Target> (1,447)
Others

>  <Form> (1,447)
free base
free base
free bas

>  <CAS> (1,447)
34540-22-2

>  <URL> (1,447)
http://selleckchem.com/products/madecassoside.html

$$$$
S4867 Propacetamol hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,448)
1448

>  <Formula> (1,448)
C14H21ClN2O3

>  <MolWeight> (1,448)
300.78114

>  <Cat> (1,448)
S4867

>  <Name> (1,448)
Propacetamol hydrochloride

>  <Synonyms> (1,448)
N/A

>  <Target> (1,448)
Others

>  <Form> (1,448)
hydrochloride 

>  <CAS> (1,448)
66532-86-3

>  <URL> (1,448)
http://selleckchem.com/products/propacetamol-hydrochloride.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,449)
1449

>  <Formula> (1,449)
C32H29F5N3NaO5

>  <MolWeight> (1,449)
653.571546

>  <Cat> (1,449)
S4896

>  <Name> (1,449)
Elagolix Sodium

>  <Synonyms> (1,449)
NBI-56418, ABT-620

>  <Target> (1,449)
Estrogen/progestogen Receptor

>  <CAS> (1,449)
832720-36-2

>  <URL> (1,449)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S4988 Tiamulin fumarate.cdx
csChFnd80/10092410252D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.2541    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,450)
1450

>  <Formula> (1,450)
C32H51NO8S

>  <MolWeight> (1,450)
609.81424

>  <Cat> (1,450)
S4988

>  <Name> (1,450)
Tiamulin fumarate

>  <Synonyms> (1,450)
N/A

>  <Target> (1,450)
Others

>  <Form> (1,450)
fumarate

>  <CAS> (1,450)
55297-96-6

>  <URL> (1,450)
http://selleckchem.com/products/tiamulin-fumarate.html

$$$$
S5023 Nadolol.cdx
csChFnd80/10092410252D

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    7.1500    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,451)
1451

>  <Formula> (1,451)
C17H27NO4

>  <MolWeight> (1,451)
309.40058

>  <Cat> (1,451)
S5023

>  <Name> (1,451)
Nadolol

>  <Synonyms> (1,451)
Corgard, Solgol, Anabet

>  <Target> (1,451)
Androgen Receptor

>  <Form> (1,451)
free base

>  <CAS> (1,451)
42200-33-9

>  <URL> (1,451)
http://selleckchem.com/products/nadolol.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6274    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    4.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    0.7203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3279    0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    2.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5054    0.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3496    2.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8848    2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7177    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7294    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9350    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  6  0  0  0
 25 27  1  0  0  0  0
 27 30  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,452)
1452

>  <Formula> (1,452)
C21H20O10

>  <MolWeight> (1,452)
432.3775

>  <Cat> (1,452)
S3776

>  <Name> (1,452)
Sophoricoside

>  <Synonyms> (1,452)
N/A

>  <Target> (1,452)
Immunology & Inflammation related

>  <CAS> (1,452)
152-95-4

>  <URL> (1,452)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4834 Propantheline bromide.cdx
csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6285    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    4.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    8.4008    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    9.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515    7.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    7.0402    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,453)
1453

>  <Formula> (1,453)
C23H30BrNO3

>  <MolWeight> (1,453)
448.3932

>  <Cat> (1,453)
S4834

>  <Name> (1,453)
Propantheline bromide

>  <Synonyms> (1,453)
Pro-Banthine, Neometantyl, Neopepulsan

>  <Target> (1,453)
AChR

>  <Form> (1,453)
bromide 

>  <CAS> (1,453)
50-34-0

>  <URL> (1,453)
http://selleckchem.com/products/propantheline-bromide.html

$$$$
S4877 Eperisone hydrochloride.cdx
csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8592    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    2.1366    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0655    4.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5066    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7126    2.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7126    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9247    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9247    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8730    4.6882    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,454)
1454

>  <Formula> (1,454)
C17H26ClNO

>  <MolWeight> (1,454)
295.84744

>  <Cat> (1,454)
S4877

>  <Name> (1,454)
Eperisone hydrochloride

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
Others

>  <Form> (1,454)
hydrochloride 

>  <CAS> (1,454)
56839-43-1

>  <URL> (1,454)
http://selleckchem.com/products/eperisone-hydrochloride.html

$$$$
S4878 Neticonazole Hydrochloride.cdx
csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.0922    6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    6.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    4.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    4.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    4.2465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    2.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2980    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5104    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9353    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,455)
1455

>  <Formula> (1,455)
C17H23ClN2OS

>  <MolWeight> (1,455)
338.89532

>  <Cat> (1,455)
S4878

>  <Name> (1,455)
Neticonazole Hydrochloride

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
Anti-infection

>  <Form> (1,455)
hydrochloride 

>  <CAS> (1,455)
130773-02-3

>  <URL> (1,455)
http://selleckchem.com/products/neticonazole-hydrochloride.html

$$$$
S4991 Valpromide.cdx
csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.7912    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    1.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,456)
1456

>  <Formula> (1,456)
C8H17NO

>  <MolWeight> (1,456)
143.22668

>  <Cat> (1,456)
S4991

>  <Name> (1,456)
Valpromide

>  <Synonyms> (1,456)
Depamide, Dipropylacetamide, 2-propylpentanamide

>  <Target> (1,456)
Others

>  <Form> (1,456)
free base

>  <CAS> (1,456)
2430-27-5

>  <URL> (1,456)
http://selleckchem.com/products/valpromide.html

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,457)
1457

>  <Formula> (1,457)
C63H91CoN13O14P

>  <MolWeight> (1,457)
1344.382301

>  <Cat> (1,457)
S4994

>  <Name> (1,457)
Methylcobalamin

>  <Synonyms> (1,457)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (1,457)
Vitamin

>  <Form> (1,457)
inner salt

>  <CAS> (1,457)
13422-55-4

>  <URL> (1,457)
http://selleckchem.com/products/methylcobalamin.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,458)
1458

>  <Formula> (1,458)
C12H10F3N3O4

>  <MolWeight> (1,458)
317.2207096

>  <Cat> (1,458)
S4836

>  <Name> (1,458)
Nilutamide

>  <Synonyms> (1,458)
RU23908

>  <Target> (1,458)
Androgen Receptor

>  <CAS> (1,458)
63612-50-0

>  <URL> (1,458)
http://selleckchem.com/products/nilutamide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,459)
1459

>  <Formula> (1,459)
C14H18N2O

>  <MolWeight> (1,459)
230.30552

>  <Cat> (1,459)
S4837

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Ibudilast

>  <Synonyms> (1,459)
KC-404, AV411, MN166

>  <Target> (1,459)
PDE

>  <Form> (1,459)
free base

>  <CAS> (1,459)
50847-11-5

>  <URL> (1,459)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4848 Dalbavancin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,460)
1460

>  <Formula> (1,460)
C88H100Cl2N10O28

>  <MolWeight> (1,460)
1816.6918

>  <Cat> (1,460)
S4848

>  <Name> (1,460)
Dalbavancin

>  <Synonyms> (1,460)
zeven

>  <Target> (1,460)
Anti-infection

>  <Form> (1,460)
free base

>  <CAS> (1,460)
171500-79-1

>  <URL> (1,460)
http://selleckchem.com/products/dalbavancin.html

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/10092410252D

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    2.2242    6.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8793    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    7.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3087    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0963    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7336    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1585    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
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  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
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 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
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 35 37  1  0  0  0  0
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 36 39  2  0  0  0  0
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 46 50  1  0  0  0  0
 46 51  1  1  0  0  0
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 50 53  1  0  0  0  0
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M  END
>  <Mol_ID> (1,461)
1461

>  <Formula> (1,461)
C28H54GdN5O20

>  <MolWeight> (1,461)
937.99986

>  <Cat> (1,461)
S4852

>  <Name> (1,461)
Gadopentetate Dimeglumine

>  <Synonyms> (1,461)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (1,461)
Others

>  <Form> (1,461)
dimeglumine salt

>  <CAS> (1,461)
86050-77-3

>  <URL> (1,461)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  8 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,462)
1462

>  <Formula> (1,462)
C9H13N3O

>  <MolWeight> (1,462)
179.21902

>  <Cat> (1,462)
S4856

>  <Name> (1,462)
Iproniazid

>  <Synonyms> (1,462)
Marsilid, Iprazid

>  <Target> (1,462)
MAO

>  <Form> (1,462)
free base

>  <CAS> (1,462)
54-92-2

>  <URL> (1,462)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4931 Propiverine hydrochloride.cdx
csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,463)
1463

>  <Formula> (1,463)
C23H30ClNO3

>  <MolWeight> (1,463)
403.9422

>  <Cat> (1,463)
S4931

>  <Name> (1,463)
Propiverine hydrochloride

>  <Synonyms> (1,463)
N/A

>  <Target> (1,463)
Others

>  <CAS> (1,463)
54556-98-8

>  <URL> (1,463)
http://selleckchem.com/products/propiverine-hydrochloride.html

$$$$
S4932 Proxyphylline.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6401    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,464)
1464

>  <Formula> (1,464)
C10H14N4O3

>  <MolWeight> (1,464)
238.24316

>  <Cat> (1,464)
S4932

>  <Name> (1,464)
Proxyphylline

>  <Synonyms> (1,464)
Monophylline, Spasmolysin

>  <Target> (1,464)
Adenosine Receptor

>  <Form> (1,464)
free base

>  <CAS> (1,464)
603-00-9

>  <URL> (1,464)
http://selleckchem.com/products/proxyphylline.html

$$$$
S5006 Teprenone.cdx
csChFnd80/10092410252D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,465)
1465

>  <Formula> (1,465)
C23H38O

>  <MolWeight> (1,465)
330.54722

>  <Cat> (1,465)
S5006

>  <Name> (1,465)
Teprenone

>  <Synonyms> (1,465)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,465)
Others

>  <CAS> (1,465)
6809-52-5

>  <URL> (1,465)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/10092410252D

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   12.6204    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4079    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0452    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,466)
1466

>  <Formula> (1,466)
C36H64Cl2N4

>  <MolWeight> (1,466)
623.82616

>  <Cat> (1,466)
S5012

>  <Name> (1,466)
Octenidine Dihydrochloride

>  <Synonyms> (1,466)
N/A

>  <Target> (1,466)
Anti-infection

>  <CAS> (1,466)
70775-75-6

>  <URL> (1,466)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S5013 Ioversol.cdx
csChFnd80/10092410252D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6369    4.8246    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750    0.6939    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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 13 18  1  0  0  0  0
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 16 22  1  0  0  0  0
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 26 28  1  0  0  0  0
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 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
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M  END
>  <Mol_ID> (1,467)
1467

>  <Formula> (1,467)
C18H24I3N3O9

>  <MolWeight> (1,467)
807.11127

>  <Cat> (1,467)
S5013

>  <Name> (1,467)
Ioversol

>  <Synonyms> (1,467)
N/A

>  <Target> (1,467)
Others

>  <CAS> (1,467)
87771-40-2

>  <URL> (1,467)
http://selleckchem.com/products/lversol.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/10092410252D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
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 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 14 15  1  6  0  0  0
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 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,468)
1468

>  <Formula> (1,468)
C21H27Cl3N2O3

>  <MolWeight> (1,468)
461.80968

>  <Cat> (1,468)
S4849

>  <Name> (1,468)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,468)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,468)
Histamine Receptor

>  <Form> (1,468)
dihydrochloride 

>  <CAS> (1,468)
130018-87-0

>  <URL> (1,468)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4859 TriacetonaMine.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5912    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8036    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,469)
1469

>  <Formula> (1,469)
C9H17NO

>  <MolWeight> (1,469)
155.23738

>  <Cat> (1,469)
S4859

>  <Name> (1,469)
TriacetonaMine

>  <Synonyms> (1,469)
2,2,6,6-Tetramethyl-4-piperidinone; tempidon; tmpone; Odoratine; Vincubine

>  <Target> (1,469)
Others

>  <Form> (1,469)
free base

>  <CAS> (1,469)
826-36-8

>  <URL> (1,469)
http://selleckchem.com/products/triacetonamine.html

$$$$
S4868 Xanthinol Nicotinate.cdx
csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6398    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    3.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    1.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    3.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    5.5709    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    1.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    6.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    4.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    7.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317    8.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4678    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826    9.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5401   10.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7655    1.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7655    3.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,470)
1470

>  <Formula> (1,470)
C19H26N6O6

>  <MolWeight> (1,470)
434.44634

>  <Cat> (1,470)
S4868

>  <Name> (1,470)
Xanthinol Nicotinate

>  <Synonyms> (1,470)
Complamin, Angioamin

>  <Target> (1,470)
Others

>  <CAS> (1,470)
437-74-1

>  <URL> (1,470)
http://selleckchem.com/products/xanthinol-nicotinate.html

$$$$
S4869 Sulfamethoxazole sodium.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    1.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 17 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,471)
1471

>  <Formula> (1,471)
C10H10N3NaO3S

>  <MolWeight> (1,471)
275.25947

>  <Cat> (1,471)
S4869

>  <Name> (1,471)
Sulfamethoxazole sodium

>  <Synonyms> (1,471)
N/A

>  <Target> (1,471)
Anti-infection

>  <CAS> (1,471)
4563-84-2

>  <URL> (1,471)
http://selleckchem.com/products/sulfamethoxazole-sodium.html

$$$$
S4876 Robenidine Hydrochoride.cdx
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6176    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    5.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    4.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1888    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6587    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6236    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0657    5.2236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,472)
1472

>  <Formula> (1,472)
C15H14Cl3N5

>  <MolWeight> (1,472)
370.66416

>  <Cat> (1,472)
S4876

>  <Name> (1,472)
Robenidine Hydrochoride

>  <Synonyms> (1,472)
Dexium, Nugatex, Rasexinium, Toraxine

>  <Target> (1,472)
Anti-infection

>  <Form> (1,472)
hydrochloride 

>  <CAS> (1,472)
25875-50-7

>  <URL> (1,472)
http://selleckchem.com/products/robenidine-hydrochoride.html

$$$$
S4881 Calcium Dobesilate.cdx
csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4299    4.2391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    4.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    4.2391    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    4.3344    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
A   13
?0.5Ca2+?
M  END
>  <Mol_ID> (1,473)
1473

>  <Formula> (1,473)
C6H5O5RS-

>  <MolWeight> (1,473)
189.1659

>  <Cat> (1,473)
S4881

>  <Name> (1,473)
Calcium Dobesilate

>  <Synonyms> (1,473)
calcium dihydroxy-2,5-benzenesulfonate

>  <Target> (1,473)
Others

>  <CAS> (1,473)
20123-80-2

>  <URL> (1,473)
http://selleckchem.com/products/calcium-dobesilate.html

$$$$
S4940 Maltol.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4239    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,474)
1474

>  <Formula> (1,474)
C6H6O3

>  <MolWeight> (1,474)
126.11004

>  <Cat> (1,474)
S4940

>  <Name> (1,474)
Maltol

>  <Synonyms> (1,474)
Larixinic acid, Palatone, Veltol

>  <Target> (1,474)
Others

>  <CAS> (1,474)
118-71-8

>  <URL> (1,474)
http://selleckchem.com/products/maltol.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,475)
1475

>  <Formula> (1,475)
C4H4O4

>  <MolWeight> (1,475)
116.07216

>  <Cat> (1,475)
S4952

>  <Name> (1,475)
Fumaric acid

>  <Synonyms> (1,475)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic aci

>  <Target> (1,475)
Others

>  <Form> (1,475)
free base

>  <CAS> (1,475)
110-17-8

>  <URL> (1,475)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,476)
1476

>  <Formula> (1,476)
C18H16O7

>  <MolWeight> (1,476)
344.31544

>  <Cat> (1,476)
S4953

>  <Name> (1,476)
Usnic acid

>  <Synonyms> (1,476)
Usniacin

>  <Target> (1,476)
Others

>  <Form> (1,476)
free base

>  <CAS> (1,476)
125-46-2

>  <URL> (1,476)
http://selleckchem.com/products/usnic-acid.html

$$$$
S4969 Tropine.cdx
csChFnd80/10092410252D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6508    2.7667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1302    4.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8644    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    3.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  1  0  0  0
  7 10  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,477)
1477

>  <Formula> (1,477)
C8H15NO

>  <MolWeight> (1,477)
141.2108

>  <Cat> (1,477)
S4969

>  <Name> (1,477)
Tropine

>  <Synonyms> (1,477)
Pseudotropine, 3alpha-Tropanol

>  <Target> (1,477)
Others

>  <Form> (1,477)
free base

>  <CAS> (1,477)
120-29-6

>  <URL> (1,477)
http://selleckchem.com/products/tropine.html

$$$$
S2501 Pyrantel pamoate.cdx
csChFnd80/10092410252D

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   10.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8649    5.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8711    4.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    3.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4401    5.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6506    6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0793    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2896    4.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968    3.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7761    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7129    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0129    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6435    2.1512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  8 25  1  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 32 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,478)
1478

>  <Formula> (1,478)
C34H30N2O6S

>  <MolWeight> (1,478)
594.6768

>  <Cat> (1,478)
S2501

>  <Name> (1,478)
Pyrantel Pamoate 

>  <Synonyms> (1,478)
Pyrantel Embonate

>  <Target> (1,478)
Anti-infection

>  <Form> (1,478)
salt

>  <CAS> (1,478)
22204-24-6

>  <URL> (1,478)
http://selleckchem.com/products/Pyrantel-pamoate(Pyrantel-embonate).html

$$$$
S4815 L-Cysteine HCL.cdx
csChFnd80/10092410252D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4142    1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,479)
1479

>  <Formula> (1,479)
C3H8ClNO2S

>  <MolWeight> (1,479)
157.61912

>  <Cat> (1,479)
S4815

>  <Name> (1,479)
L-Cysteine HCl

>  <Synonyms> (1,479)
N/A

>  <Target> (1,479)
Others

>  <Form> (1,479)
hydrochloride 

>  <CAS> (1,479)
52-89-1

>  <URL> (1,479)
http://selleckchem.com/products/l-cysteine-hcl.html

$$$$
S4816 Diatrizoate sodium.cdx
csChFnd80/10092410252D

 21 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    6.3392    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,480)
1480

>  <Formula> (1,480)
C11H8I3N2NaO4

>  <MolWeight> (1,480)
635.8954

>  <Cat> (1,480)
S4816

>  <Name> (1,480)
Diatrizoate sodium

>  <Synonyms> (1,480)
amidotrizoate sodium, Hypaque sodium, Triombrin

>  <Target> (1,480)
Others

>  <CAS> (1,480)
737-31-5

>  <URL> (1,480)
http://selleckchem.com/products/diatrizoate-sodium.html

$$$$
S4819 Saccharin.cdx
csChFnd80/10092410252D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4266    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    1.2832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    4.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,481)
1481

>  <Formula> (1,481)
C7H5NO3S

>  <MolWeight> (1,481)
183.1845

>  <Cat> (1,481)
S4819

>  <Name> (1,481)
Saccharin

>  <Synonyms> (1,481)
Benzoic sulfimide, O-Sulfobenzimide, O-Benzoic sulfimide, Saccharimide

>  <Target> (1,481)
Others

>  <Form> (1,481)
free base

>  <CAS> (1,481)
29769

>  <URL> (1,481)
http://selleckchem.com/products/saccharin.html

$$$$
S4830 Maltose.cdx
csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4892    4.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4892    5.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    3.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    6.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6696    2.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2204    2.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    5.6630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    7.7663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3888    1.3929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8820    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    6.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8970    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    8.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    8.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    5.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    7.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    7.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    6.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 16 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 23  1  1  0  0  0
 11 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,482)
1482

>  <Formula> (1,482)
C12H22O11

>  <MolWeight> (1,482)
342.29648

>  <Cat> (1,482)
S4830

>  <Name> (1,482)
Maltose

>  <Synonyms> (1,482)
maltobiose, malt sugar, Beta-maltose, D-Maltose

>  <Target> (1,482)
Others

>  <Form> (1,482)
free base

>  <CAS> (1,482)
 69-79-4

>  <URL> (1,482)
http://selleckchem.com/products/maltose.html

$$$$
S4831 Piperonyl butoxide.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
   16.9679    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9679    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2878    2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3144    0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5416    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,483)
1483

>  <Formula> (1,483)
C19H30O5

>  <MolWeight> (1,483)
338.4385

>  <Cat> (1,483)
S4831

>  <Name> (1,483)
Piperonyl butoxide

>  <Synonyms> (1,483)
Butacide, Ethanol butoxide, Pyrenone 606

>  <Target> (1,483)
Others

>  <CAS> (1,483)
18693

>  <URL> (1,483)
http://selleckchem.com/products/piperonyl-butoxide.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    5.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    6.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185    4.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,484)
1484

>  <Formula> (1,484)
C15H15NO3

>  <MolWeight> (1,484)
257.2845

>  <Cat> (1,484)
S4832

>  <Name> (1,484)
Tolmetin

>  <Synonyms> (1,484)
Tolectin

>  <Target> (1,484)
Immunology & Inflammation related

>  <Form> (1,484)
free base

>  <CAS> (1,484)
26171-23-3

>  <URL> (1,484)
http://selleckchem.com/products/tolmetin.html

$$$$
S4835 Aceclofenac.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,485)
1485

>  <Formula> (1,485)
C16H13Cl2NO4

>  <MolWeight> (1,485)
354.18472

>  <Cat> (1,485)
S4835

>  <Name> (1,485)
Aceclofenac

>  <Synonyms> (1,485)
Preservex, Airtal

>  <Target> (1,485)
Immunology & Inflammation related

>  <Form> (1,485)
free base

>  <CAS> (1,485)
89796-99-6

>  <URL> (1,485)
http://selleckchem.com/products/aceclofenac.html

$$$$
S4839 Mosapride.cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6390    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    4.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    6.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4883    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    4.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    8.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    7.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502    8.4008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,486)
1486

>  <Formula> (1,486)
C21H25ClFN3O3

>  <MolWeight> (1,486)
421.8929032

>  <Cat> (1,486)
S4839

>  <Name> (1,486)
Mosapride

>  <Synonyms> (1,486)
N/A

>  <Target> (1,486)
5-HT Receptor

>  <CAS> (1,486)
112885-41-3

>  <URL> (1,486)
http://selleckchem.com/products/mosapride.html

$$$$
S4860 Indole-3-carboxylic acid.cdx
csChFnd80/10092410252D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4258    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    0.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    4.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    4.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,487)
1487

>  <Formula> (1,487)
C9H7NO2

>  <MolWeight> (1,487)
161.15738

>  <Cat> (1,487)
S4860

>  <Name> (1,487)
Indole-3-carboxylic acid

>  <Synonyms> (1,487)
3-Indoleformic acid, 3-Carboxyindole, ¦Â-Indolylcarboxylic acid, 3-indolecarboxylate, 3-indoleformate

>  <Target> (1,487)
Others

>  <CAS> (1,487)
771-50-6

>  <URL> (1,487)
http://selleckchem.com/products/indole-carboxylic-acid.html

$$$$
S4871 Pyridoxal 5-phosphate monohydrate.cdx
csChFnd80/10092410252D

 18 17  0  0  0  0  0  0  0  0999 V2000
    4.7097    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,488)
1488

>  <Formula> (1,488)
C8H12NO7P

>  <MolWeight> (1,488)
265.157141

>  <Cat> (1,488)
S4871

>  <Name> (1,488)
Pyridoxal 5-phosphate monohydrate

>  <Synonyms> (1,488)
N/A

>  <Target> (1,488)
Vitamin

>  <Form> (1,488)
hydrate 

>  <CAS> (1,488)
 41468-25-1

>  <URL> (1,488)
http://selleckchem.com/products/pyridoxal-phosphate-monohydrate.html

$$$$
S4874 Cefazedone.cdx
csChFnd80/10092410252D

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   10.1414    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,489)
1489

>  <Formula> (1,489)
C18H15Cl2N5O5S3

>  <MolWeight> (1,489)
548.4432

>  <Cat> (1,489)
S4874

>  <Name> (1,489)
Cefazedone

>  <Synonyms> (1,489)
Refosporen, Cefazedonum 

>  <Target> (1,489)
Anti-infection

>  <Form> (1,489)
free base

>  <CAS> (1,489)
56187-47-4

>  <URL> (1,489)
http://selleckchem.com/products/cefazedone.html

$$$$
S4875 Cephapirin Benzathine.cdx
csChFnd80/10092410252D

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    9.7300   12.7405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,490)
1490

>  <Formula> (1,490)
C50H54N8O12S4

>  <MolWeight> (1,490)
1087.27016

>  <Cat> (1,490)
S4875

>  <Name> (1,490)
Cephapirin Benzathine

>  <Synonyms> (1,490)
N/A

>  <Target> (1,490)
Anti-infection

>  <Form> (1,490)
salt

>  <CAS> (1,490)
97468-37-6

>  <URL> (1,490)
http://selleckchem.com/products/cephapirin-benzathine.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,491)
1491

>  <Formula> (1,491)
C7H16N4O4S2

>  <MolWeight> (1,491)
284.35634

>  <Cat> (1,491)
S4885

>  <Name> (1,491)
Taurolidine

>  <Synonyms> (1,491)
Taurolin, Tauroline, Tauroflex

>  <Target> (1,491)
Anti-infection

>  <Form> (1,491)
free base

>  <CAS> (1,491)
19388-87-5

>  <URL> (1,491)
http://selleckchem.com/products/taurolidine.html

$$$$
S4886 Menbutone.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0532    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2550    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6865    2.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8956    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,492)
1492

>  <Formula> (1,492)
C15H14O4

>  <MolWeight> (1,492)
258.26926

>  <Cat> (1,492)
S4886

>  <Name> (1,492)
Menbutone

>  <Synonyms> (1,492)
Genabilin, Naftobil, Genabilic acid

>  <Target> (1,492)
Others

>  <CAS> (1,492)
3562-99-0

>  <URL> (1,492)
http://selleckchem.com/products/menbutone.html

$$$$
S4893 Cytosine.cdx
csChFnd80/10092410252D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4245    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    4.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,493)
1493

>  <Formula> (1,493)
C4H5N3O

>  <MolWeight> (1,493)
111.102

>  <Cat> (1,493)
S4893

>  <Name> (1,493)
Cytosine

>  <Synonyms> (1,493)
4-Amino-2-hydroxypyrimidine, Cytosinimine

>  <Target> (1,493)
Others

>  <Form> (1,493)
free base

>  <CAS> (1,493)
71-30-7

>  <URL> (1,493)
http://selleckchem.com/products/cytosine.html

$$$$
S4899 Sulfogaiacol.cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.2034    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.3967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034    1.3967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    3.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    3.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    1.3983    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,494)
1494

>  <Formula> (1,494)
C7H7KO5S

>  <MolWeight> (1,494)
242.29078

>  <Cat> (1,494)
S4899

>  <Name> (1,494)
Sulfogaiacol

>  <Synonyms> (1,494)
guaiacolsulfonate

>  <Target> (1,494)
Others

>  <CAS> (1,494)
1321-14-8

>  <URL> (1,494)
http://selleckchem.com/products/sulfogaiacol.html

$$$$
S4939 cis-Aconitic acid.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.1205    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    3.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    1.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    2.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    6.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    3.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,495)
1495

>  <Formula> (1,495)
C6H6O6

>  <MolWeight> (1,495)
174.10824

>  <Cat> (1,495)
S4939

>  <Name> (1,495)
cis-Aconitic acid

>  <Synonyms> (1,495)
cis-aconitate, Achilleic acid, Citridinic acid, Equisetic acid, Pyrocitric acid

>  <Target> (1,495)
Others

>  <Form> (1,495)
free base

>  <CAS> (1,495)
585-84-2

>  <URL> (1,495)
http://selleckchem.com/products/cis-aconitic-acid.html

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0811    2.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    4.9474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6258    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    2.8345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258    5.3789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0811    5.6496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3052    6.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    6.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    7.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    7.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9062    8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    9.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2122    7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1205   10.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715   11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   12.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9502   11.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    4.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    2.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,496)
1496

>  <Formula> (1,496)
C26H43NO6

>  <MolWeight> (1,496)
465.62272

>  <Cat> (1,496)
S4958

>  <Name> (1,496)
Glycocholic acid

>  <Synonyms> (1,496)
cholylglycine, Glycocholate

>  <Target> (1,496)
Others

>  <Form> (1,496)
free base

>  <CAS> (1,496)
475-31-0

>  <URL> (1,496)
http://selleckchem.com/products/glycocholic-acid.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8530    5.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6406    3.5290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6406    7.7290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4282    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    4.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    2.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4282    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    8.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    3.5110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4232    1.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8511    1.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    9.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    2.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,497)
1497

>  <Formula> (1,497)
C12H22O12

>  <MolWeight> (1,497)
358.29588

>  <Cat> (1,497)
S4964

>  <Name> (1,497)
Lactobionic acid

>  <Synonyms> (1,497)
Galactosylgluconic acid

>  <Target> (1,497)
Others

>  <CAS> (1,497)
96-82-2

>  <URL> (1,497)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
S4973 Iminostilbene.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,498)
1498

>  <Formula> (1,498)
C14H11N

>  <MolWeight> (1,498)
193.24384

>  <Cat> (1,498)
S4973

>  <Name> (1,498)
Iminostilbene

>  <Synonyms> (1,498)
Dibenzazepine

>  <Target> (1,498)
Others

>  <Form> (1,498)
free base

>  <CAS> (1,498)
256-96-2

>  <URL> (1,498)
http://selleckchem.com/products/iminostilbene.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,499)
1499

>  <Formula> (1,499)
C27H31N7OS

>  <MolWeight> (1,499)
501.64634

>  <Cat> (1,499)
S4975

>  <Name> (1,499)
Fimasartan

>  <Synonyms> (1,499)
Kanarb

>  <Target> (1,499)
RAAS

>  <Form> (1,499)
free base

>  <CAS> (1,499)
247257-48-3

>  <URL> (1,499)
http://selleckchem.com/products/fimasartan.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/10092410252D

 45 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,500)
1500

>  <Formula> (1,500)
C34H38N3O7P

>  <MolWeight> (1,500)
631.655181

>  <Cat> (1,500)
S4977

>  <Name> (1,500)
Efonidipine

>  <Synonyms> (1,500)
NZ-105

>  <Target> (1,500)
Calcium Channel

>  <Form> (1,500)
free base

>  <CAS> (1,500)
111011-63-3

>  <URL> (1,500)
http://selleckchem.com/products/efonidipine.html

$$$$
S5017 Oxyclozanide.cdx
csChFnd80/10092410252D

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 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,501)
1501

>  <Formula> (1,501)
C13H6Cl5NO3

>  <MolWeight> (1,501)
401.45664

>  <Cat> (1,501)
S5017

>  <Name> (1,501)
Oxyclozanide

>  <Synonyms> (1,501)
Oxiclozanidum, Zanil, Oxyclozanid, Zanilox

>  <Target> (1,501)
Anti-infection

>  <Form> (1,501)
free base

>  <CAS> (1,501)
2277-92-1

>  <URL> (1,501)
http://selleckchem.com/products/oxyclozanide.html

$$$$
S5019 Indobufen.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,502)
1502

>  <Formula> (1,502)
C18H17NO3

>  <MolWeight> (1,502)
295.33248

>  <Cat> (1,502)
S5019

>  <Name> (1,502)
Indobufen

>  <Synonyms> (1,502)
Ibustrin, K 3920

>  <Target> (1,502)
Others

>  <Form> (1,502)
free base

>  <CAS> (1,502)
63610-08-2

>  <URL> (1,502)
http://selleckchem.com/products/indobufen.html

$$$$
S4847 Faropenem Sodium.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.8090    3.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1651    3.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1651    1.6567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    5.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    4.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    1.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3627    2.8059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6428    6.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    5.5707    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1326    3.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115    1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4662    3.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8090    0.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    5.6131    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3727    1.8160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  2 20  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6  7  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  6  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 11 23  1  6  0  0  0
M  END
>  <Mol_ID> (1,503)
1503

>  <Formula> (1,503)
C12H14NNaO5S

>  <MolWeight> (1,503)
307.29803

>  <Cat> (1,503)
S4847

>  <Name> (1,503)
Faropenem Sodium

>  <Synonyms> (1,503)
N/A

>  <Target> (1,503)
Anti-infection

>  <CAS> (1,503)
122547-49-3

>  <URL> (1,503)
http://selleckchem.com/products/faropenem-sodium.html

$$$$
S4870 Cefodizime Sodium.cdx
csChFnd80/10092410252D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.0171    2.3096    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   19.8464    0.0413    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4364    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509    4.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8613    5.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    6.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    7.1613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4323    6.4577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0323    6.4536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0364    5.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8696    2.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    2.2578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0758    4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2861    5.0721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6511    2.9838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5006    4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3298    5.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1694   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 14  1  0  0  0  0
 27 28  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 30  2  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 34 38  1  0  0  0  0
 29 36  1  0  0  0  0
 26 27  1  0  0  0  0
  9 26  1  1  0  0  0
  8 39  1  6  0  0  0
 10 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,504)
1504

>  <Formula> (1,504)
C20H18N6Na2O7S4

>  <MolWeight> (1,504)
628.63246

>  <Cat> (1,504)
S4870

>  <Name> (1,504)
Cefodizime Sodium

>  <Synonyms> (1,504)
N/A

>  <Target> (1,504)
Anti-infection

>  <Form> (1,504)
disodium salt

>  <CAS> (1,504)
86329-79-5

>  <URL> (1,504)
http://selleckchem.com/products/cefodizime-sodium.html

$$$$
S4883 Lynestrenol.cdx
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0665    2.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0665    4.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8532    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3973    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973    4.6354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8532    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904    5.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    2.8869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8532    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6068    4.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2950    5.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    4.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6398    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  6  0  0  0
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  3 23  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
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  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
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 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,505)
1505

>  <Formula> (1,505)
C20H28O

>  <MolWeight> (1,505)
284.43572

>  <Cat> (1,505)
S4883

>  <Name> (1,505)
Lynestrenol

>  <Synonyms> (1,505)
Ethinylestrenol

>  <Target> (1,505)
Estrogen/progestogen Receptor

>  <Form> (1,505)
free base

>  <CAS> (1,505)
52-76-6

>  <URL> (1,505)
http://selleckchem.com/products/lynestrenol.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/10092410252D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.0894    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0148    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873    4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2069    2.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    2.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1323    3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5048    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4302    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9831    5.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7281    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9085    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,506)
1506

>  <Formula> (1,506)
C25H36Cl2N2O3

>  <MolWeight> (1,506)
483.47094

>  <Cat> (1,506)
S5020

>  <Name> (1,506)
Tilorone dihydrochloride

>  <Synonyms> (1,506)
N/A

>  <Target> (1,506)
Anti-infection

>  <Form> (1,506)
dihydrochloride 

>  <CAS> (1,506)
27591-69-1

>  <URL> (1,506)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,507)
1507

>  <Formula> (1,507)
C18H27NO3

>  <MolWeight> (1,507)
305.41188

>  <Cat> (1,507)
S1990

>  <Name> (1,507)
Capsaicin

>  <Synonyms> (1,507)
Qutenza, Vanilloid

>  <Target> (1,507)
Others

>  <CAS> (1,507)
404-86-4

>  <URL> (1,507)
http://www.selleckchem.com/products/Capsaicin(Qutenza).html

$$$$
S4866 Nicarbazin.cdx
csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5492    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7540    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5223    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9847    2.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7540    4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5208    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9823    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7512    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3083    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1947    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,508)
1508

>  <Formula> (1,508)
C19H18N6O6

>  <MolWeight> (1,508)
426.38282

>  <Cat> (1,508)
S4866

>  <Name> (1,508)
Nicarbazin

>  <Synonyms> (1,508)
N/A

>  <Target> (1,508)
Anti-infection

>  <Form> (1,508)
salt

>  <CAS> (1,508)
330-95-0

>  <URL> (1,508)
http://selleckchem.com/products/nicarbazin.html

$$$$
S4976 Sulfalene(SMPZ).cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6195    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    5.6116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    7.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    4.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    9.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   11.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,509)
1509

>  <Formula> (1,509)
C11H12N4O3S

>  <MolWeight> (1,509)
280.30298

>  <Cat> (1,509)
S4976

>  <Name> (1,509)
Sulfalene(SMPZ)

>  <Synonyms> (1,509)
Butadiene sulfone, 3-Sulfolene

>  <Target> (1,509)
Others

>  <Form> (1,509)
free base

>  <CAS> (1,509)
152-47-6

>  <URL> (1,509)
http://selleckchem.com/products/sulfalene-smpz.html

$$$$
S4983 Sorbic acid.cdx
csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8567    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,510)
1510

>  <Formula> (1,510)
C6H8O2

>  <MolWeight> (1,510)
112.12652

>  <Cat> (1,510)
S4983

>  <Name> (1,510)
Sorbic acid

>  <Synonyms> (1,510)
2,4-Hexadienoic acid

>  <Target> (1,510)
Others

>  <Form> (1,510)
free base

>  <CAS> (1,510)
110-44-1

>  <URL> (1,510)
http://selleckchem.com/products/sorbic-acid.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/10092410252D

 79 78  0  0  0  0  0  0  0  0999 V2000
    2.8936    5.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    4.4015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    7.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    3.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    3.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    2.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1314    2.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6475    7.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    6.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    9.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128    6.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    7.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    5.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8252    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0376    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3336    5.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.7794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1087    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5335    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5253    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.9502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1627    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  1  0  0  0
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  6  4  1  0  0  0  0
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  5  7  2  0  0  0  0
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M  END
>  <Mol_ID> (1,511)
1511

>  <Formula> (1,511)
C52H78N10O17

>  <MolWeight> (1,511)
1115.23252

>  <Cat> (1,511)
S5016

>  <Name> (1,511)
Isoprinosine

>  <Synonyms> (1,511)
inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (1,511)
Anti-infection,Immunology & Inflammation rel

>  <Form> (1,511)
salt

>  <CAS> (1,511)
36703-88-5

>  <URL> (1,511)
http://selleckchem.com/products/isoprinosine.html

$$$$
Sodium valproate.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,512)
1512

>  <Formula> (1,512)
C8H15NaO2

>  <MolWeight> (1,512)
166.19327

>  <Cat> (1,512)
S1168

>  <Name> (1,512)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (1,512)
N/A 

>  <Target> (1,512)
GABA Receptor, HDAC

>  <CAS> (1,512)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (1,512)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S4623 5,5-Dimethyloxazolidine-2,4-dione.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    3.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    0.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,513)
1513

>  <Formula> (1,513)
C5H7NO3

>  <MolWeight> (1,513)
129.11398

>  <Cat> (1,513)
S4624

>  <Name> (1,513)
5,5-Dimethyloxazolidine-2,4-dione

>  <Synonyms> (1,513)
Dimethadione, Dimethyloxazolidinedione, Dimethadion

>  <Target> (1,513)
Others

>  <Form> (1,513)
free base

>  <CAS> (1,513)
695-53-4

>  <URL> (1,513)
http://selleckchem.com/products/5-5-dimethyloxazolidine-2-4-dione.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/10092410252D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4000   14.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478   13.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    7.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0476    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3620    4.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   15.7428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2954   12.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6475   12.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1905   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1525   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0000   16.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6477   11.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.4953   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6000   16.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4953    6.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430   12.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    4.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,514)
1514

>  <Formula> (1,514)
C47H80O18

>  <MolWeight> (1,514)
933.1273

>  <Cat> (1,514)
S3785

>  <Name> (1,514)
Notoginsenoside R1

>  <Synonyms> (1,514)
Sanchinoside R1

>  <Target> (1,514)
Others

>  <Form> (1,514)
free base

>  <CAS> (1,514)
80418-24-2

>  <URL> (1,514)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4262    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,515)
1515

>  <Formula> (1,515)
C9H10O4

>  <MolWeight> (1,515)
182.1733

>  <Cat> (1,515)
S3969

>  <Name> (1,515)
Veratric acid

>  <Synonyms> (1,515)
3,4-Dimethoxybenzoic acid

>  <Target> (1,515)
Immunology & Inflammation related

>  <Form> (1,515)
free base

>  <CAS> (1,515)
34152

>  <URL> (1,515)
http://selleckchem.com/products/veratric-acid.html

$$$$
S3970 Vindoline.cdx
csChFnd80/10092410252D

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    6.9216    5.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 28 32  2  0  0  0  0
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M  END
>  <Mol_ID> (1,516)
1516

>  <Formula> (1,516)
C25H32N2O6

>  <MolWeight> (1,516)
456.53138

>  <Cat> (1,516)
S3970

>  <Name> (1,516)
Vindoline

>  <Synonyms> (1,516)
N/A

>  <Target> (1,516)
Microtubule Associated

>  <Form> (1,516)
free base

>  <CAS> (1,516)
2182-14-1

>  <URL> (1,516)
http://selleckchem.com/products/vindoline.html

$$$$
S3971 Fusidine.cdx
csChFnd80/10092410252D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,517)
1517

>  <Formula> (1,517)
C31H48O6

>  <MolWeight> (1,517)
516.70922

>  <Cat> (1,517)
S3971

>  <Name> (1,517)
Fusidine

>  <Synonyms> (1,517)
Fusidic Acid

>  <Target> (1,517)
Anti-infection

>  <Form> (1,517)
free base

>  <CAS> (1,517)
1859240

>  <URL> (1,517)
http://selleckchem.com/products/fusidine.html

$$$$
Clindamycin.cdx
csChFnd80/10092410252D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,518)
1518

>  <Formula> (1,518)
C18H33ClN2O5S

>  <MolWeight> (1,518)
424.98302

>  <Cat> (1,518)
S2830

>  <Name> (1,518)
Clindamycin

>  <Synonyms> (1,518)
N/A

>  <Target> (1,518)
Others

>  <CAS> (1,518)
18323-44-9

>  <URL> (1,518)
http://selleckchem.com/products/clindamycin.html

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/10092410252D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.3521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    3.2521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.1521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9944    5.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6250    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5168    8.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
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 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,519)
1519

>  <Formula> (1,519)
C18H34Cl2N2O5S

>  <MolWeight> (1,519)
461.44396

>  <Cat> (1,519)
S2457

>  <Name> (1,519)
Clindamycin HCl 

>  <Target> (1,519)
50S ribosomal 

>  <Form> (1,519)
hydrochloride

>  <CAS> (1,519)
21462-39-5 

>  <URL> (1,519)
http://www.selleckchem.com/products/Clindamycin-

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/10092410252D

 45 45  0  0  0  0  0  0  0  0999 V2000
   20.5777    5.8771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5777    4.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7902    3.7771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0026    4.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0026    5.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    6.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7902    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2150    3.7771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4275    1.6771    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.6399    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6399    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4275    4.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8481    4.4747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1271    3.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0639    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3639    6.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9945    5.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    3.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    6.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    7.9722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.9313    7.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    8.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4172    2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3188    7.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8863    8.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7989    4.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9464    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10  4  1  0  0  0  0
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 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
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 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,520)
1520

>  <Formula> (1,520)
C34H64Cl2N2O6S

>  <MolWeight> (1,520)
699.85276

>  <Cat> (1,520)
S2596

>  <Name> (1,520)
Clindamycin palmitate HCl

>  <Synonyms> (1,520)
N/A

>  <Target> (1,520)
Others

>  <Form> (1,520)
hydrochloride

>  <CAS> (1,520)
25507-04-4 

>  <URL> (1,520)
http://selleckchem.com/products/clindamycin-palmitate-hcl.html

$$$$
GW 5074.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1930    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    5.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9935    7.0990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  9  3  1  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,521)
1521

>  <Formula> (1,521)
C15H8Br2INO2

>  <MolWeight> (1,521)
520.94199

>  <Cat> (1,521)
S2872

>  <Name> (1,521)
GW5074

>  <Synonyms> (1,521)
N/A

>  <Target> (1,521)
Raf

>  <Form> (1,521)
free base

>  <CAS> (1,521)
220904-83-6

>  <URL> (1,521)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
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  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,522)
1522

>  <Formula> (1,522)
C20H28O2

>  <MolWeight> (1,522)
300.43512

>  <Cat> (1,522)
S1379

>  <Name> (1,522)
Isotretinoin 

>  <Synonyms> (1,522)
13-cis retinoic acid

>  <Target> (1,522)
hydroxylase

>  <Form> (1,522)
free base

>  <CAS> (1,522)
4759-48-2

>  <URL> (1,522)
http://www.selleckchem.com/products/Isotretinoin.html

$$$$
Ulipristal acetate.cdx
csChFnd80/10092410252D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1708    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1608    4.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5131    4.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  3  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  6  0  0  0
  5 29  1  1  0  0  0
  3 30  1  1  0  0  0
  4 31  1  6  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,523)
1523

>  <Formula> (1,523)
C30H37NO4

>  <MolWeight> (1,523)
475.61908

>  <Cat> (1,523)
S3081

>  <Name> (1,523)
Ulipristal acetate

>  <Synonyms> (1,523)
CDB-2914

>  <Target> (1,523)
Estrogen/progestogen Receptor

>  <CAS> (1,523)
126784-99-4

>  <URL> (1,523)
http://selleckchem.com/products/ulipristal.html

$$$$
spiramycin.cdx
csChFnd80/10092410252D

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1869    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5392    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6741    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21  3  1  0  0  0  0
  5 22  1  6  0  0  0
  4 23  1  6  0  0  0
 21 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  6  0  0  0
 28 22  1  1  0  0  0
 29 27  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 29  1  0  0  0  0
 31 40  1  1  0  0  0
 32 41  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 38 44  1  6  0  0  0
 37 45  1  1  0  0  0
 46 45  1  6  0  0  0
 36 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 35 50  1  1  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 46  1  0  0  0  0
 54 56  1  1  0  0  0
 53 57  1  6  0  0  0
 52 58  1  1  0  0  0
 52 59  1  6  0  0  0
M  END
>  <Mol_ID> (1,524)
1524

>  <Formula> (1,524)
C43H74N2O14

>  <MolWeight> (1,524)
843.05266

>  <Cat> (1,524)
S4082

>  <Name> (1,524)
spiramycin

>  <Synonyms> (1,524)
Formacidine

>  <Target> (1,524)
Anti-infection

>  <CAS> (1,524)
8025-81-8

>  <URL> (1,524)
http://selleckchem.com/products/spiramycin.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/10092410252D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7902    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 32 27  1  0  0  0  0
  6 33  1  6  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
 11 36  1  6  0  0  0
 13 37  1  6  0  0  0
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 31 41  1  0  0  0  0
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 39 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,525)
1525

>  <Formula> (1,525)
C29H36O15

>  <MolWeight> (1,525)
624.58714

>  <Cat> (1,525)
S2323

>  <Name> (1,525)
Methyl-Hesperidin

>  <Form> (1,525)
free base

>  <CAS> (1,525)
 11013-97-1

$$$$
Propranolol HCl.cdx
csChFnd80/10092410252D

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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,526)
1526

>  <Formula> (1,526)
C16H22ClNO2

>  <MolWeight> (1,526)
295.80438

>  <Cat> (1,526)
S4076

>  <Name> (1,526)
Propranolol HCl

>  <Synonyms> (1,526)
N/A

>  <Target> (1,526)
Adrenergic Receptor

>  <Form> (1,526)
Hydrochloride

>  <CAS> (1,526)
318-98-9

>  <URL> (1,526)
http://www.selleckchem.com/products/propranolol-hcl.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 12 16  1  0  0  0  0
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 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
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 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,527)
1527

>  <Formula> (1,527)
C15H14O6

>  <MolWeight> (1,527)
290.26806

>  <Cat> (1,527)
S4722

>  <Name> (1,527)
(+)-Catechin

>  <Synonyms> (1,527)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (1,527)
Others

>  <Form> (1,527)
Free Base

>  <CAS> (1,527)
154-23-4

>  <URL> (1,527)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
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 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,528)
1528

>  <Formula> (1,528)
C21H18O12

>  <MolWeight> (1,528)
462.36042

>  <Cat> (1,528)
S3810

>  <Name> (1,528)
Scutellarin

>  <Synonyms> (1,528)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (1,528)
Others

>  <Form> (1,528)
free base

>  <CAS> (1,528)
27740-01-8

>  <URL> (1,528)
http://www.selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,529)
1529

>  <Formula> (1,529)
C22H24BrFN4O2

>  <MolWeight> (1,529)
475.3539632

>  <Cat> (1,529)
S1046

>  <Name> (1,529)
Vandetanib (ZD6474)

>  <Synonyms> (1,529)
N/A

>  <Target> (1,529)
VEGFR

>  <Form> (1,529)
Free Base

>  <CAS> (1,529)
443913-73-3

>  <URL> (1,529)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
Enrofloxacin.cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
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   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  2  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 19 22  1  0  0  0  0
  8 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,530)
1530

>  <Formula> (1,530)
C19H22FN3O3

>  <MolWeight> (1,530)
359.3946832

>  <Cat> (1,530)
S3059

>  <Name> (1,530)
Enrofloxacin

>  <Synonyms> (1,530)
N/A

>  <Target> (1,530)
Antifection

>  <Form> (1,530)
Free Base

>  <CAS> (1,530)
93106-60-6

>  <URL> (1,530)
http://www.selleckchem.com/products/enrofloxacin.html

$$$$
Hypoxanthine.cdx
csChFnd80/10092410252D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,531)
1531

>  <Formula> (1,531)
C5H4N4O

>  <MolWeight> (1,531)
136.11146

>  <Cat> (1,531)
S2424

>  <Name> (1,531)
Hypoxanthine

>  <Synonyms> (1,531)
N/A

>  <Target> (1,531)
Others

>  <Form> (1,531)
Free Base

>  <CAS> (1,531)
68-94-0

>  <URL> (1,531)
http://www.selleckchem.com/products/hypoxanthine.html

$$$$
(R)-baclofen.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,532)
1532

>  <Formula> (1,532)
C10H12ClNO2

>  <MolWeight> (1,532)
213.66078

>  <Cat> (1,532)
S3072

>  <Name> (1,532)
(R)-baclofen

>  <Synonyms> (1,532)
N/A

>  <Target> (1,532)
GABA Receptor

>  <Form> (1,532)
Free Base

>  <CAS> (1,532)
69308-37-8

>  <URL> (1,532)
http://www.selleckchem.com/products/r-baclofen.html

$$$$
untitled.cdx
csChFnd80/10092410252D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8114    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.9990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,533)
1533

>  <Formula> (1,533)
C21H46NO4P

>  <MolWeight> (1,533)
407.568001

>  <Cat> (1,533)
S3056

>  <Name> (1,533)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (1,533)
N/A

>  <Target> (1,533)
Akt

>  <Form> (1,533)
Free Base

>  <CAS> (1,533)
58066-85-6

>  <URL> (1,533)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/10092410252D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,534)
1534

>  <Formula> (1,534)
C7H16ClN5O4

>  <MolWeight> (1,534)
269.68604

>  <Cat> (1,534)
S2877

>  <Name> (1,534)
L-NAME HCl

>  <Synonyms> (1,534)
N/A

>  <Target> (1,534)
NOS

>  <Form> (1,534)
Hydrochloride

>  <CAS> (1,534)
51298-62-5

>  <URL> (1,534)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
Ambroxol HCl.cdx
csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0758    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2261    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  6  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (1,535)
1535

>  <Formula> (1,535)
C13H19Br2ClN2O

>  <MolWeight> (1,535)
414.56376

>  <Cat> (1,535)
S3064

>  <Name> (1,535)
Ambroxol HCl

>  <Synonyms> (1,535)
N/A

>  <Target> (1,535)
Sodium Channel

>  <Form> (1,535)
Hydrochloride

>  <CAS> (1,535)
23828-92-4

>  <URL> (1,535)
http://www.selleckchem.com/products/ambroxol-hcl.html

$$$$
Hygromycin B.cdx
csChFnd80/10092410252D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    8.5856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   10.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6180    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    3.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7973    2.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0206    2.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0426    4.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3451    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    3.6402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3451    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7206    1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    2.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9856    3.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  2  8  1  6  0  0  0
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  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,536)
1536

>  <Formula> (1,536)
C20H37N3O13

>  <MolWeight> (1,536)
527.52008

>  <Cat> (1,536)
S2908

>  <Name> (1,536)
Hygromycin B

>  <Synonyms> (1,536)
N/A

>  <Target> (1,536)
Antifection

>  <Form> (1,536)
Free Base

>  <CAS> (1,536)
31282-04-9

>  <URL> (1,536)
http://www.selleckchem.com/products/hygromycin-b.html

$$$$
Amikacin sulfate.cdx
csChFnd80/10092410252D

 50 50  0  0  0  0  0  0  0  0999 V2000
    7.7009    9.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3870   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    9.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3676    8.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009   11.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   10.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5977    8.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    6.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3094   11.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0288   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   10.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3676    5.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9471   13.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726   10.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0288   12.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5784    5.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6817    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7591    5.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4589   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726    9.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   13.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    3.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6772   10.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   14.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3913   13.0116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4298   10.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784    3.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    4.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8762   11.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   14.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870   15.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   15.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9467    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    6.1955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    7.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    4.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7418    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3026    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
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  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  1  0  0  0
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 18 12  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
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 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  1  0  0  0
 20 28  1  1  0  0  0
 20 26  1  0  0  0  0
 22 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  6  0  0  0
 26 33  1  6  0  0  0
 27 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  1  0  0  0
 31 38  1  1  0  0  0
 31 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (1,537)
1537

>  <Formula> (1,537)
C22H47N5O21S2

>  <MolWeight> (1,537)
781.75948

>  <Cat> (1,537)
S3065

>  <Name> (1,537)
Amikacin disulfate

>  <Synonyms> (1,537)
BB-K8

>  <Target> (1,537)
Antifection

>  <Form> (1,537)
Sulfate

>  <CAS> (1,537)
39831-55-5

>  <URL> (1,537)
http://www.selleckchem.com/products/amikacin-sulfate.html

$$$$
G-418 sulphate.cdx
csChFnd80/10092410252D

 44 44  0  0  0  0  0  0  0  0999 V2000
    8.3875    9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6885    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7949    9.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992   10.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3044    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3833    7.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983    8.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3097   10.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   12.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    7.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    9.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8223    8.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1735    7.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    7.3705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2141    9.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348    8.0165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1480   10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    6.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5135    6.6632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1933    8.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1025    6.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2015    4.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9402    6.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066    5.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5219    9.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    7.3580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4047    9.7871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3997    4.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0022    9.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   10.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1167    2.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  1  0  0  0
 24 31  1  1  0  0  0
 24 29  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 35 39  2  0  0  0  0
 40 41  1  0  0  0  0
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M  END
>  <Mol_ID> (1,538)
1538

>  <Formula> (1,538)
C20H44N4O18S2

>  <MolWeight> (1,538)
692.70936

>  <Cat> (1,538)
S3028

>  <Name> (1,538)
Geneticin (G418 Sulfate)

>  <Synonyms> (1,538)
N/A

>  <Target> (1,538)
Antifection

>  <Form> (1,538)
Disulfate

>  <CAS> (1,538)
108321-42-2

>  <URL> (1,538)
http://www.selleckchem.com/products/geneticin-g418-sulfate.html

$$$$
Mozavaptan.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4019    7.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    8.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    6.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    6.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    9.5114    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2010    9.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    6.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0072   11.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   11.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,539)
1539

>  <Formula> (1,539)
C27H29N3O2

>  <MolWeight> (1,539)
427.53806

>  <Cat> (1,539)
S2920

>  <Name> (1,539)
Mozavaptan

>  <Synonyms> (1,539)
N/A

>  <Target> (1,539)
Others

>  <Form> (1,539)
Free Base

>  <CAS> (1,539)
137975-06-5

>  <URL> (1,539)
http://www.selleckchem.com/products/mozavaptan.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,540)
1540

>  <Formula> (1,540)
C19H22ClN5O4

>  <MolWeight> (1,540)
419.86208

>  <Cat> (1,540)
S1424

>  <Name> (1,540)
Prazosin HCl

>  <Synonyms> (1,540)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (1,540)
Others

>  <Form> (1,540)
Hydrochloride

>  <CAS> (1,540)
19237-84-4

>  <URL> (1,540)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,541)
1541

>  <Formula> (1,541)
C5H11NO2S

>  <MolWeight> (1,541)
149.21134

>  <Cat> (1,541)
S1853

>  <Name> (1,541)
Penicillamine (Cuprimine)

>  <Synonyms> (1,541)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (1,541)
Others

>  <Form> (1,541)
Free Base

>  <CAS> (1,541)
52-67-5

>  <URL> (1,541)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,542)
1542

>  <Formula> (1,542)
C20H18ClF2N3O3

>  <MolWeight> (1,542)
421.8250264

>  <Cat> (1,542)
S1977

>  <Name> (1,542)
Sarafloxacin HCl

>  <Synonyms> (1,542)
N/A

>  <Target> (1,542)
Antifection

>  <Form> (1,542)
Hydrochloride

>  <CAS> (1,542)
91296-87-6

>  <URL> (1,542)
http://www.selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,543)
1543

>  <Formula> (1,543)
C21H31N3O5

>  <MolWeight> (1,543)
405.48794

>  <Cat> (1,543)
S2076

>  <Name> (1,543)
Lisinopril (Zestril)

>  <Synonyms> (1,543)
Prinivil

>  <Target> (1,543)
RAAS

>  <Form> (1,543)
Free Base

>  <CAS> (1,543)
83915-83-7

>  <URL> (1,543)
http://www.selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/10092410252D

 40 41  0  0  0  0  0  0  0  0999 V2000
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 39 40  1  0  0  0  0
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M  END
>  <Mol_ID> (1,544)
1544

>  <Formula> (1,544)
C30H45NNaO7P

>  <MolWeight> (1,544)
585.644331

>  <Cat> (1,544)
S2095

>  <Name> (1,544)
Fosinopril sodium (Monopril)

>  <Synonyms> (1,544)
N/A

>  <Target> (1,544)
RAAS

>  <Form> (1,544)
Sodium Salt

>  <CAS> (1,544)
88889-14-9

>  <URL> (1,544)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Vinpocetine.cdx
csChFnd80/10092410252D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,545)
1545

>  <Formula> (1,545)
C22H26N2O2

>  <MolWeight> (1,545)
350.45404

>  <Cat> (1,545)
S2110

>  <Name> (1,545)
Vinpocetine (Cavinton)

>  <Synonyms> (1,545)
N/A

>  <Target> (1,545)
Sodium Channel

>  <Form> (1,545)
Free Base

>  <CAS> (1,545)
42971-09-5

>  <URL> (1,545)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Dichlorphenamide.cdx
csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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  5 13  1  0  0  0  0
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 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,546)
1546

>  <Formula> (1,546)
C6H6Cl2N2O4S2

>  <MolWeight> (1,546)
305.15884

>  <Cat> (1,546)
S2177

>  <Name> (1,546)
Dichlorphenamide (Diclofenamide)

>  <Synonyms> (1,546)
Diclofenamide

>  <Target> (1,546)
Others

>  <Form> (1,546)
Free Base

>  <CAS> (1,546)
120-97-8

>  <URL> (1,546)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
Tobramycin.cdx
csChFnd80/10092410252D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 17 25  1  1  0  0  0
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 11 29  1  6  0  0  0
 13 30  1  6  0  0  0
 20 31  1  6  0  0  0
 18 32  1  6  0  0  0
 25 33  1  0  0  0  0
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M  END
>  <Mol_ID> (1,547)
1547

>  <Formula> (1,547)
C18H37N5O9

>  <MolWeight> (1,547)
467.51448

>  <Cat> (1,547)
S2514

>  <Name> (1,547)
Tobramycin

>  <Synonyms> (1,547)
N/A

>  <Target> (1,547)
Antifection

>  <Form> (1,547)
Free Base

>  <CAS> (1,547)
32986-56-4

>  <URL> (1,547)
http://www.selleckchem.com/products/Tobramycin(free-base).html

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/10092410252D

107115  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,548)
1548

>  <Formula> (1,548)
C66H76Cl3N9O24

>  <MolWeight> (1,548)
1485.71454

>  <Cat> (1,548)
S2575

>  <Name> (1,548)
Vancomycin HCl (Vancocin)

>  <Synonyms> (1,548)
N/A

>  <Target> (1,548)
Antifection

>  <Form> (1,548)
HCl

>  <CAS> (1,548)
1404-93-9 

>  <URL> (1,548)
http://www.selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

$$$$
Inulin.cdx
csChFnd80/10092410252D

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?n?
M  END
>  <Mol_ID> (1,549)
1549

>  <Formula> (1,549)
C12H22O11R

>  <MolWeight> (1,549)
342.29648

>  <Cat> (1,549)
S2609

>  <Name> (1,549)
Inulin

>  <Synonyms> (1,549)
N/A

>  <Target> (1,549)
Others

>  <Form> (1,549)
Free Base

>  <CAS> (1,549)
9005-80-5

>  <URL> (1,549)
http://www.selleckchem.com/products/inulin.html

$$$$
RELENZA (zanamivir).cdx
csChFnd80/10092410252D

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144-83-2

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1372540-25-4

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1316214-52-4

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1260141-27-2

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    9.9059    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724    9.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    7.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2374    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    8.9018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9938   10.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   11.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    8.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    7.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    8.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    9.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    9.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5934    8.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   12.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 17 18  2  0  0  0  0
 16 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
  1 14  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 19 22  1  0  0  0  0
  9 19  1  0  0  0  0
  4 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,555)
1555

>  <Formula> (1,555)
C21H25ClN6O2

>  <MolWeight> (1,555)
428.9152

>  <Cat> (1,555)
S8019

>  <Name> (1,555)
AZD5363

>  <Synonyms> (1,555)
N/A

>  <Target> (1,555)
Akt

>  <Form> (1,555)
Free Base

>  <CAS> (1,555)
1143532-39-1

>  <URL> (1,555)
http://www.selleckchem.com/products/azd5363.html

$$$$
Plerixafor.cdx
csChFnd80/10092410252D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.2008    4.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    6.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8539    6.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0880   10.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4685    8.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    2.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    4.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0013    3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    6.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    4.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    6.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    6.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326    6.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707    3.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    6.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4362    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    6.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6367    4.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6858   10.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8802   10.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9643    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2632    5.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4296    6.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8546    8.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1155    8.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 18  1  1  0  0  0  0
 30  1  1  0  0  0  0
  2 10  1  0  0  0  0
 17  2  1  0  0  0  0
 29  2  1  0  0  0  0
  3 26  1  0  0  0  0
 35  3  1  0  0  0  0
  4 25  1  0  0  0  0
 36  4  1  0  0  0  0
  5 32  1  0  0  0  0
 23  5  1  0  0  0  0
  6 31  1  0  0  0  0
 24  6  1  0  0  0  0
  7 28  1  0  0  0  0
 34  7  1  0  0  0  0
  8 27  1  0  0  0  0
 33  8  1  0  0  0  0
 11  9  1  0  0  0  0
 10 12  1  0  0  0  0
 13 11  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  1  0  0  0  0
 26 20  1  0  0  0  0
 21 23  1  0  0  0  0
 25 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 22  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,556)
1556

>  <Formula> (1,556)
C28H54N8

>  <MolWeight> (1,556)
502.78196

>  <Cat> (1,556)
S8030

>  <Name> (1,556)
Plerixafor

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
CXCR

>  <Form> (1,556)
Free Base

>  <CAS> (1,556)
110078-46-1

>  <URL> (1,556)
http://www.selleckchem.com/products/plerixafor.html

$$$$
Pemirolast potassium.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8493    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    3.7345    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.2107    5.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    3.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    5.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    4.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    5.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    2.2957    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,557)
1557

>  <Formula> (1,557)
C10H7KN6O

>  <MolWeight> (1,557)
266.30048

>  <Cat> (1,557)
S4008

>  <Name> (1,557)
Pemirolast (BMY 26517) potassium

>  <Synonyms> (1,557)
TWT-8152

>  <Target> (1,557)
Histamine Receptor

>  <Form> (1,557)
Potassium

>  <CAS> (1,557)
100299-08-9

>  <URL> (1,557)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/10092410252D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.8538    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4639    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,558)
1558

>  <Formula> (1,558)
FNa2O3P

>  <MolWeight> (1,558)
143.9499042

>  <Cat> (1,558)
S4013

>  <Name> (1,558)
Sodium Monofluorophosphate

>  <Synonyms> (1,558)
Sodium Fluorophosphate

>  <Target> (1,558)
Others
phosphatase

>  <Form> (1,558)
Disodium salt

>  <CAS> (1,558)
10163-15-2

>  <URL> (1,558)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
IPI-145.cdx
csChFnd80/10092410252D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  6 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,559)
1559

>  <Formula> (1,559)
C22H17ClN6O

>  <MolWeight> (1,559)
416.86298

>  <Cat> (1,559)
S7028

>  <Name> (1,559)
Duvelisib (IPI-145, INK1197)

>  <Synonyms> (1,559)
N/A

>  <Target> (1,559)
PI3K

>  <Form> (1,559)
Free Base

>  <CAS> (1,559)
1201438-56-3

>  <URL> (1,559)
http://www.selleckchem.com/products/ipi-145-ink1197.html

$$$$
netilmicin sulfate.cdx
csChFnd80/10092410252D

 91 90  0  0  0  0  0  0  0  0999 V2000
    4.0125   20.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,560)
1560

>  <Formula> (1,560)
C42H92N10O34S5

>  <MolWeight> (1,560)
1441.55148

>  <Cat> (1,560)
S4052

>  <Name> (1,560)
Netilmicin Sulfate

>  <Synonyms> (1,560)
N/A

>  <Target> (1,560)
Antifection

>  <Form> (1,560)
Sulfate

>  <CAS> (1,560)
7664-93-9

>  <URL> (1,560)
http://www.selleckchem.com/products/netilmicin-sulfate.html

$$$$
ABT-199.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,561)
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>  <Formula> (1,561)
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>  <MolWeight> (1,561)
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>  <Cat> (1,561)
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>  <Name> (1,561)
Venetoclax (ABT-199, GDC-0199)

>  <Synonyms> (1,561)
N/A

>  <Target> (1,561)
Bcl-2

>  <Form> (1,561)
Free Base

>  <CAS> (1,561)
1257044-40-8

>  <URL> (1,561)
http://www.selleckchem.com/products/abt-199.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,562)
1562

>  <Formula> (1,562)
C42H56F2N8O6

>  <MolWeight> (1,562)
806.9408464

>  <Cat> (1,562)
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>  <Name> (1,562)
Birinapant (TL32711)

>  <Synonyms> (1,562)
N/A

>  <Target> (1,562)
Caspase

>  <Form> (1,562)
Free Base

>  <CAS> (1,562)
1260251-31-7

>  <URL> (1,562)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,563)
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>  <Formula> (1,563)
C25H32N4O7S

>  <MolWeight> (1,563)
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>  <Cat> (1,563)
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>  <Name> (1,563)
Oprozomib (ONX 0912)

>  <Synonyms> (1,563)
N/A

>  <Target> (1,563)
Proteasome

>  <Form> (1,563)
Free Base

>  <CAS> (1,563)
935888-69-0

>  <URL> (1,563)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/10092410252D

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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  7  9  1  0  0  0  0
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  9 10  1  0  0  0  0
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  4 12  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  6  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,564)
1564

>  <Formula> (1,564)
C26H27F3N2O6

>  <MolWeight> (1,564)
520.4975896

>  <Cat> (1,564)
S7059

>  <Name> (1,564)
VX-661

>  <Synonyms> (1,564)
N/A

>  <Target> (1,564)
CFTR

>  <Form> (1,564)
Free Base

>  <CAS> (1,564)
1152311-62-0

>  <URL> (1,564)
http://www.selleckchem.com/products/vx-661.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6956    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
  1 27  1  1  0  0  0
  3 28  1  1  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,565)
1565

>  <Formula> (1,565)
C23H27ClO7

>  <MolWeight> (1,565)
450.90928

>  <Cat> (1,565)
S8022

>  <Name> (1,565)
Empagliflozin (BI10773)

>  <Synonyms> (1,565)
N/A

>  <Target> (1,565)
SGLT

>  <Form> (1,565)
Free Base

>  <CAS> (1,565)
864070-44-0

>  <URL> (1,565)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

$$$$
Flavoxate HCL.cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.3783    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   12.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    9.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
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 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,566)
1566

>  <Formula> (1,566)
C24H26ClNO4

>  <MolWeight> (1,566)
427.92054

>  <Cat> (1,566)
S4027

>  <Name> (1,566)
Flavoxate HCl

>  <Synonyms> (1,566)
N/A

>  <Target> (1,566)
AChR

>  <Form> (1,566)
hydrochloride

>  <CAS> (1,566)
3717-88-2

>  <URL> (1,566)
http://www.selleckchem.com/products/flavoxate-hcl.html

$$$$
Mildronate.cdx
csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1623    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,567)
1567

>  <Formula> (1,567)
C6H15N2O2+

>  <MolWeight> (1,567)
147.1955

>  <Cat> (1,567)
S4130

>  <Name> (1,567)
Mildronate

>  <Synonyms> (1,567)
N/A

>  <Target> (1,567)
Hydroxylase

>  <Form> (1,567)
Free Base

>  <CAS> (1,567)
76144-81-5

>  <URL> (1,567)
https://www.selleckchem.com/products/mildronate.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/10092410252D

 24 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    5.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7350    5.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    6.1809    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.8746    4.7803    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,568)
1568

>  <Formula> (1,568)
C14H34Cl2N2O6

>  <MolWeight> (1,568)
397.33556

>  <Cat> (1,568)
S4121

>  <Name> (1,568)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (1,568)
Suxamethonium Chloride Dihydrate

>  <Target> (1,568)
AChR

>  <Form> (1,568)
Chloride

>  <CAS> (1,568)
6101-15-1

>  <URL> (1,568)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/10092410252D

 37 36  0  0  0  0  0  0  0  0999 V2000
    8.9399   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   11.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   12.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   11.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857   11.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   11.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    9.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,569)
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>  <Formula> (1,569)
C24H40N2O10S

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S4127

>  <Name> (1,569)
Terbutaline Sulfate

>  <Synonyms> (1,569)
N/A

>  <Target> (1,569)
Adrenergic Receptor

>  <Form> (1,569)
Sulfate

>  <CAS> (1,569)
23031-32-5 

>  <URL> (1,569)
https://www.selleckchem.com/products/terbutaline-sulfate.html

$$$$
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>  <Mol_ID> (1,570)
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>  <Formula> (1,570)
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>  <Name> (1,570)
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>  <Synonyms> (1,570)
ACT-064992

>  <Target> (1,570)
Endothelin Receptor

>  <Form> (1,570)
Free Base

>  <CAS> (1,570)
441798-33-0

>  <URL> (1,570)
https://www.selleckchem.com/products/macitentan.html

$$$$
Embelin.cdx
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>  <Mol_ID> (1,571)
1571

>  <Formula> (1,571)
C17H26O4

>  <MolWeight> (1,571)
294.38594

>  <Cat> (1,571)
S7025

>  <Name> (1,571)
Embelin

>  <Synonyms> (1,571)
Embelic Acid

>  <Target> (1,571)
IAP

>  <Form> (1,571)
Free Base

>  <CAS> (1,571)
550-24-3

>  <URL> (1,571)
https://www.selleckchem.com/products/embelin.html

$$$$
s1023.cdx
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>  <Mol_ID> (1,572)
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>  <Formula> (1,572)
C22H24ClN3O4

>  <MolWeight> (1,572)
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>  <Cat> (1,572)
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>  <Name> (1,572)
Erlotinib(OSI-744)

>  <Synonyms> (1,572)
(CP358774, NSC 718781) HCl

>  <Target> (1,572)
EGFR

>  <Form> (1,572)
Hydrochloride

>  <CAS> (1,572)
183319-69-9

>  <URL> (1,572)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$

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M  END
>  <Mol_ID> (1,573)
1573

>  <Formula> (1,573)
C20H19N5Na2O6

>  <MolWeight> (1,573)
471.3743

>  <Cat> (1,573)
S1135

>  <Name> (1,573)
Pemetrexed

>  <Synonyms> (1,573)
LY-231514

>  <Target> (1,573)
DHFR, DNA/RNA Synthesis

>  <Form> (1,573)
Disodium salt

>  <CAS> (1,573)
150399-23-8

>  <URL> (1,573)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,574)
1574

>  <Formula> (1,574)
C9H12ClF2N3O4

>  <MolWeight> (1,574)
299.6590864

>  <Cat> (1,574)
S1149

>  <Name> (1,574)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (1,574)
Gemzar

>  <Target> (1,574)
DNA/RNA Synthesis

>  <Form> (1,574)
Hydrochloride

>  <CAS> (1,574)
122111-03-9

>  <URL> (1,574)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
Imiquimod.cdx
csChFnd80/10092410252D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,575)
1575

>  <Formula> (1,575)
C14H16N4

>  <MolWeight> (1,575)
240.30364

>  <Cat> (1,575)
S1211

>  <Name> (1,575)
Imiquimod

>  <Synonyms> (1,575)
Aldara

>  <Target> (1,575)
Immunology & Inflammation related

>  <Form> (1,575)
Free Base

>  <CAS> (1,575)
99011-02-6

>  <URL> (1,575)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/10092410252D

102106  0  0  0  0  0  0  0  0999 V2000
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   23.9250    2.9586    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,576)
1576

>  <Formula> (1,576)
C55H85N17O25S4

>  <MolWeight> (1,576)
1512.6223

>  <Cat> (1,576)
S1214

>  <Name> (1,576)
Bleomycin sulfate

>  <Synonyms> (1,576)
Blenoxane

>  <Target> (1,576)
DNA/RNA Synthesis

>  <Form> (1,576)
Sulfate

>  <CAS> (1,576)
9041-93-4

>  <URL> (1,576)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
S1037.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,577)
1577

>  <Formula> (1,577)
C25H52NO4P

>  <MolWeight> (1,577)
461.658441

>  <Cat> (1,577)
S1037

>  <Name> (1,577)
Perifosine (KRX-0401)

>  <Synonyms> (1,577)
NSC639966

>  <Target> (1,577)
Akt

>  <Form> (1,577)
Free Base

>  <CAS> (1,577)
157716-52-4

>  <URL> (1,577)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/10092410252D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,578)
1578

>  <Formula> (1,578)
C20H16N2O4

>  <MolWeight> (1,578)
348.35204

>  <Cat> (1,578)
S1288

>  <Name> (1,578)
Camptothecin

>  <Synonyms> (1,578)
N/A

>  <Target> (1,578)
Topoisomerase

>  <Form> (1,578)
Free Base

>  <CAS> (1,578)
2114454

>  <URL> (1,578)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Oxibendazole.cdx
csChFnd80/10092410252D

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    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  2  0  0  0  0
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M  END
>  <Mol_ID> (1,579)
1579

>  <Formula> (1,579)
C12H15N3O3

>  <MolWeight> (1,579)
249.2658

>  <Cat> (1,579)
S1851

>  <Name> (1,579)
Oxibendazole

>  <Synonyms> (1,579)
N/A

>  <Target> (1,579)
Others

>  <Form> (1,579)
Free Base

>  <CAS> (1,579)
20559-55-1

>  <URL> (1,579)
http://www.selleckchem.com/products/oxibendazole.html

$$$$
Irsogladine.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,580)
1580

>  <Formula> (1,580)
C9H7Cl2N5

>  <MolWeight> (1,580)
256.09138

>  <Cat> (1,580)
S1929

>  <Name> (1,580)
Irsogladine

>  <Synonyms> (1,580)
N/A

>  <Target> (1,580)
AChR,PDE

>  <Form> (1,580)
Free Base

>  <CAS> (1,580)
57381-26-7

>  <URL> (1,580)
http://www.selleckchem.com/products/Irsogladine-maleate.html

$$$$
Danofloxacin mesylate.cdx
csChFnd80/10092410252D

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    8.8537    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7282    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    4.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    7.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    5.0749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877    5.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0713    6.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    8.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7507    4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    5.6707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1863    5.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    3.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    6.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    2.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  1  0  0  0
 19 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,581)
1581

>  <Formula> (1,581)
C20H24FN3O6S

>  <MolWeight> (1,581)
453.4844632

>  <Cat> (1,581)
S3058

>  <Name> (1,581)
Danofloxacin Mesylate

>  <Synonyms> (1,581)
N/A

>  <Target> (1,581)
Antifection

>  <Form> (1,581)
Mesylate

>  <CAS> (1,581)
119478-55-6

>  <URL> (1,581)
http://www.selleckchem.com/products/danofloxacin-mesylate.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/10092410252D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,582)
1582

>  <Formula> (1,582)
C3H9NNa2O7P2

>  <MolWeight> (1,582)
279.033122

>  <Cat> (1,582)
S1311

>  <Name> (1,582)
Pamidronate Disodium

>  <Synonyms> (1,582)
Aredia

>  <Target> (1,582)
Others

>  <Form> (1,582)
Disodium salt

>  <CAS> (1,582)
57248-88-1

>  <URL> (1,582)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Gabapentin hcl.cdx
csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    2.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,583)
1583

>  <Formula> (1,583)
C9H18ClNO2

>  <MolWeight> (1,583)
207.69772

>  <Cat> (1,583)
S1338

>  <Name> (1,583)
Gabapentin Hydrochloride

>  <Synonyms> (1,583)
Gabarone, Neurontin

>  <Target> (1,583)
GABA Receptor

>  <Form> (1,583)
Hydrochloride

>  <CAS> (1,583)
60142-95-2

>  <URL> (1,583)
http://www.selleckchem.com/products/Gabapentin.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,584)
1584

>  <Formula> (1,584)
C17H22BrNO3

>  <MolWeight> (1,584)
368.26548

>  <Cat> (1,584)
S1339

>  <Name> (1,584)
Galanthamine hydrobromide

>  <Synonyms> (1,584)
Reminyl

>  <Target> (1,584)
AChR
mAChRs

>  <Form> (1,584)
Hydrobromide

>  <CAS> (1,584)
19453

>  <URL> (1,584)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9899    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    7.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    5.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569    2.2390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4030    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    3.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3486    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    3.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,585)
1585

>  <Formula> (1,585)
C18H25ClN4O

>  <MolWeight> (1,585)
348.8703

>  <Cat> (1,585)
S1345

>  <Name> (1,585)
Granisetron HCl

>  <Synonyms> (1,585)
Kytril

>  <Target> (1,585)
5-HT Receptor

>  <Form> (1,585)
Hydrochloride

>  <CAS> (1,585)
107007-99-8

>  <URL> (1,585)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Ketoconazole.cdx
csChFnd80/10092410252D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,586)
1586

>  <Formula> (1,586)
C26H28Cl2N4O4

>  <MolWeight> (1,586)
531.43092

>  <Cat> (1,586)
S1353

>  <Name> (1,586)
Ketoconazole

>  <Synonyms> (1,586)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (1,586)
P450

>  <Form> (1,586)
Free Base

>  <CAS> (1,586)
65277-42-1

>  <URL> (1,586)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
Cefoselis sulfate.cdx
csChFnd80/10092410252D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.7116    6.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    4.5537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0639    5.9060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4162    3.5638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4262    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6344    5.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5089    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9040    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016    1.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9967    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6943    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9939    3.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2850    5.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0726    5.7795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0322    4.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5595    5.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    3.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    6.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    8.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    8.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    6.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    8.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    5.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    5.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  2  0  0  0  0
 20 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,587)
1587

>  <Formula> (1,587)
C19H24N8O10S3

>  <MolWeight> (1,587)
620.63646

>  <Cat> (1,587)
S1371

>  <Name> (1,587)
Cefoselis sulfate

>  <Synonyms> (1,587)
N/A

>  <Target> (1,587)
Others

>  <Form> (1,587)
Sulfate

>  <CAS> (1,587)
122841-12-7

>  <URL> (1,587)
http://www.selleckchem.com/products/Cefoselis-sulfate.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,588)
1588

>  <Formula> (1,588)
C10H17ClN2O4S3

>  <MolWeight> (1,588)
360.90098

>  <Cat> (1,588)
S1375

>  <Name> (1,588)
Dorzolamide HCL

>  <Synonyms> (1,588)
Trusopt, Cosopt

>  <Target> (1,588)
Carbonic Anhydrase

>  <Form> (1,588)
Hydrochloride

>  <CAS> (1,588)
130693-82-2

>  <URL> (1,588)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Mizoribine.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,589)
1589

>  <Formula> (1,589)
C9H13N3O6

>  <MolWeight> (1,589)
259.21602

>  <Cat> (1,589)
S1384

>  <Name> (1,589)
Mizoribine (Bredinin)

>  <Synonyms> (1,589)
HE 69

>  <Target> (1,589)
DNA/RNA Synthesis

>  <Form> (1,589)
Free Base

>  <CAS> (1,589)
50924-49-7

>  <URL> (1,589)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/10092410252D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.2233    4.3749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0800    3.0487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9574    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    5.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    2.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0700    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    6.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647    5.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8647    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    7.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    8.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    9.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0894    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035    8.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,590)
1590

>  <Formula> (1,590)
C20H32O5

>  <MolWeight> (1,590)
352.46508

>  <Cat> (1,590)
S3003

>  <Name> (1,590)
Dinoprostone

>  <Form> (1,590)
free base

>  <CAS> (1,590)
363-24-6

$$$$
Risedronate sodium.cdx
csChFnd80/10092410252D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.4022    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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    8.1496    4.6146    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2665    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    0.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,591)
1591

>  <Formula> (1,591)
C7H10NNaO7P2

>  <MolWeight> (1,591)
305.094092

>  <Cat> (1,591)
S1428

>  <Name> (1,591)
Risedronate sodium

>  <Synonyms> (1,591)
Actonel

>  <Target> (1,591)
Others

>  <Form> (1,591)
Sodium salt

>  <CAS> (1,591)
115436-72-1

>  <URL> (1,591)
http://www.selleckchem.com/products/Risedronate-sodium.html

$$$$
Varenicline tartrate.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3804    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6875    1.5303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  2  8  1  6  0  0  0
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  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 12  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,592)
1592

>  <Formula> (1,592)
C17H19N3O6

>  <MolWeight> (1,592)
361.34926

>  <Cat> (1,592)
S1440

>  <Name> (1,592)
Varenicline tartrate

>  <Synonyms> (1,592)
Chantix, Champix

>  <Target> (1,592)
AChR

>  <Form> (1,592)
Tartrate

>  <CAS> (1,592)
375815-87-5

>  <URL> (1,592)
http://www.selleckchem.com/products/Varenicline-tartrate.html

$$$$
Marbofloxacin.cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3868    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2323    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 21  1  0  0  0  0
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 25 12  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,593)
1593

>  <Formula> (1,593)
C17H19FN4O4

>  <MolWeight> (1,593)
362.3555632

>  <Cat> (1,593)
S1464

>  <Name> (1,593)
Marbofloxacin

>  <Synonyms> (1,593)
Marbocyl, Zeniquin

>  <Target> (1,593)
Topoisomerase

>  <Form> (1,593)
Free Base

>  <CAS> (1,593)
115550-35-1

>  <URL> (1,593)
http://www.selleckchem.com/products/Marbofloxacin.html

$$$$
LY2228820.cdx
csChFnd80/10092410252D

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9544    8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6229   10.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 24 26  1  0  0  0  0
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 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,594)
1594

>  <Formula> (1,594)
C26H37FN6O6S2

>  <MolWeight> (1,594)
612.7369832

>  <Cat> (1,594)
S1494

>  <Name> (1,594)
LY2228820

>  <Synonyms> (1,594)
N/A

>  <Target> (1,594)
p38 MAPK

>  <Form> (1,594)
Dimesylate

>  <CAS> (1,594)
862507-23-1

>  <URL> (1,594)
http://www.selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/10092410252D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,595)
1595

>  <Formula> (1,595)
C23H43N3O5

>  <MolWeight> (1,595)
441.60462

>  <Cat> (1,595)
S1506

>  <Name> (1,595)
Perindopril Erbumine (Aceon)

>  <Synonyms> (1,595)
Perindopril, Coversyl

>  <Target> (1,595)
RAAS

>  <Form> (1,595)
t-Butylamine

>  <CAS> (1,595)
107133-36-8

>  <URL> (1,595)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,596)
1596

>  <Formula> (1,596)
C25H28N6O

>  <MolWeight> (1,596)
428.52942

>  <Cat> (1,596)
S1507

>  <Name> (1,596)
Irbesartan (Avapro)

>  <Synonyms> (1,596)
BMS-186295, SR-47436                                                                          

>  <Target> (1,596)
RAAS

>  <Form> (1,596)
Free Base

>  <CAS> (1,596)
138402-11-6

>  <URL> (1,596)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,597)
1597

>  <Formula> (1,597)
C16H18FN3O3

>  <MolWeight> (1,597)
319.3308232

>  <Cat> (1,597)
S1509

>  <Name> (1,597)
Norfloxacin (Norxacin)

>  <Synonyms> (1,597)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (1,597)
Others

>  <Form> (1,597)
Free Base

>  <CAS> (1,597)
70458-96-7

>  <URL> (1,597)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,598)
1598

>  <Formula> (1,598)
C8H14N3O6P

>  <MolWeight> (1,598)
279.187021

>  <Cat> (1,598)
S1516

>  <Name> (1,598)
Cidofovir (Vistide)

>  <Synonyms> (1,598)
Vistide

>  <Target> (1,598)
Others

>  <Form> (1,598)
Free Base

>  <CAS> (1,598)
113852-37-2

>  <URL> (1,598)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/10092410252D

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 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,599)
1599

>  <Formula> (1,599)
C19H32N2O4

>  <MolWeight> (1,599)
352.46838

>  <Cat> (1,599)
S1518

>  <Name> (1,599)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (1,599)
NeoProfen

>  <Target> (1,599)
COX

>  <Form> (1,599)
Lysine

>  <CAS> (1,599)
57469-77-9

>  <URL> (1,599)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/10092410252D

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    7.0000    2.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
  4 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,600)
1600

>  <Formula> (1,600)
C16H22ClN3

>  <MolWeight> (1,600)
291.81898

>  <Cat> (1,600)
S3146

>  <Name> (1,600)
Tripelennamine HCl

>  <Synonyms> (1,600)
N/A 

>  <Target> (1,600)
Histamine Receptor

>  <Form> (1,600)
HCl

>  <CAS> (1,600)
154-69-8

>  <URL> (1,600)
http://www.selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$

csChFnd80/10092410252D

 47 52  0  0  0  0  0  0  0  0999 V2000
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    5.0095    5.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    8.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    7.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    7.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   12.3639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6355   13.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   13.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   12.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537   11.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   12.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5226   11.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2002   15.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   14.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   12.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167   12.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225   14.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   16.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    5.3882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6355    6.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    6.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    5.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537    4.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    5.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101    4.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226    4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    5.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    8.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167    5.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225    7.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    9.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
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 13 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 18 26  1  0  0  0  0
  9 15  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 37 42  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  0  0  0  0
 43 44  1  0  0  0  0
 41 43  1  0  0  0  0
 39 47  1  0  0  0  0
 30 36  1  6  0  0  0
M  END
>  <Mol_ID> (1,601)
1601

>  <Formula> (1,601)
C28H38N12O6S

>  <MolWeight> (1,601)
670.74312

>  <Cat> (1,601)
S3165

>  <Name> (1,601)
Abacavir sulfate

>  <Synonyms> (1,601)
N/A 

>  <Target> (1,601)
Reverse Transcriptase

>  <Form> (1,601)
Sulfate

>  <CAS> (1,601)
188062-50-2

>  <URL> (1,601)
http://www.selleckchem.com/products/abacavir-sulfate.html

$$$$
Amikacin hydrate.cdx
csChFnd80/10092410252D

 43 43  0  0  0  0  0  0  0  0999 V2000
    3.3446    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3446    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5612    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7779    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5612    4.9098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1321    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9945    3.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    2.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4194    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6361    2.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6361    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4194    4.9098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8485    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4194    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8485    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0609    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2734    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0609    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4858    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7561   22.8016    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 37 41  1  0  0  0  0
 20 33  1  0  0  0  0
A   42
R
M  END
>  <Mol_ID> (1,602)
1602

>  <Formula> (1,602)
C22H45N5O14R

>  <MolWeight> (1,602)
603.6178

>  <Cat> (1,602)
S3122

>  <Name> (1,602)
Amikacin hydrate

>  <Synonyms> (1,602)
N/A 

>  <Target> (1,602)
Antifection

>  <Form> (1,602)
Hydrate

>  <CAS> (1,602)
1257517-67-1

>  <URL> (1,602)
http://www.selleckchem.com/products/amikacin-hydrate.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/10092410252D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0155    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5907    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3824    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7973    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,603)
1603

>  <Formula> (1,603)
C23H27FN4O2

>  <MolWeight> (1,603)
410.4844832

>  <Cat> (1,603)
S1615

>  <Name> (1,603)
Risperidone (Risperdal)

>  <Synonyms> (1,603)
R 64 766, Risperdal

>  <Target> (1,603)
5-HT Receptor

>  <Form> (1,603)
Free Base

>  <CAS> (1,603)
106266-06-2

>  <URL> (1,603)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

$$$$

csChFnd80/10092410252D

 18 14  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,604)
1604

>  <Formula> (1,604)
C4H18NNaO10P2

>  <MolWeight> (1,604)
325.123712

>  <Cat> (1,604)
S1624

>  <Name> (1,604)
Alendronate sodium trihydrate

>  <Synonyms> (1,604)
N/A

>  <Target> (1,604)
Others

>  <Form> (1,604)
Sodium Salt

>  <CAS> (1,604)
121268-17-5

>  <URL> (1,604)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7353    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2152    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8629    5.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1943    3.8333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172    4.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943    6.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.2297    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255    7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6446    2.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9901    7.7155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1396    7.6708    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 11  6  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 14  1  6  0  0  0
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 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,605)
1605

>  <Formula> (1,605)
C19H20N3NaO6S

>  <MolWeight> (1,605)
441.43337

>  <Cat> (1,605)
S2563

>  <Name> (1,605)
Oxacillin sodium monohydrate

>  <Synonyms> (1,605)
N/A

>  <Target> (1,605)
Antifection

>  <Form> (1,605)
Sodium Salt & hydrate

>  <CAS> (1,605)
7240-38-2

>  <URL> (1,605)
http://www.selleckchem.com/products/Oxacillin-sodium-monohydrate.html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,606)
1606

>  <Formula> (1,606)
C10H13NO4

>  <MolWeight> (1,606)
211.21452

>  <Cat> (1,606)
S1642

>  <Name> (1,606)
Methyldopa (Aldomet)

>  <Synonyms> (1,606)
Aldoril 

>  <Target> (1,606)
Others

>  <Form> (1,606)
Free Base

>  <CAS> (1,606)
555-30-6

>  <URL> (1,606)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  9 10  1  0  0  0  0
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 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,607)
1607

>  <Formula> (1,607)
C9H13N3O5

>  <MolWeight> (1,607)
243.21662

>  <Cat> (1,607)
S1648

>  <Name> (1,607)
Cytarabine

>  <Synonyms> (1,607)
N/A 

>  <Target> (1,607)
Others

>  <Form> (1,607)
Free Base

>  <CAS> (1,607)
147-94-4

>  <URL> (1,607)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    7.2494    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,608)
1608

>  <Formula> (1,608)
C16H20N4O3S

>  <MolWeight> (1,608)
348.42

>  <Cat> (1,608)
S1698

>  <Name> (1,608)
Torsemide (Demadex)

>  <Synonyms> (1,608)
Demadex

>  <Target> (1,608)
Others

>  <Form> (1,608)
Free Base

>  <CAS> (1,608)
56211-40-6

>  <URL> (1,608)
http://www.selleckchem.com/products/Torsemide(Demadex).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/10092410252D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,609)
1609

>  <Formula> (1,609)
C24H30O6

>  <MolWeight> (1,609)
414.4914

>  <Cat> (1,609)
S1707

>  <Name> (1,609)
Eplerenone

>  <Synonyms> (1,609)
Inspra

>  <Target> (1,609)
Glucocorticoid Receptor

>  <Form> (1,609)
Free Base

>  <CAS> (1,609)
107724-20-9

>  <URL> (1,609)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Deferiprone.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,610)
1610

>  <Formula> (1,610)
C7H9NO2

>  <MolWeight> (1,610)
139.15186

>  <Cat> (1,610)
S4067

>  <Name> (1,610)
Deferiprone

>  <Synonyms> (1,610)
N/A

>  <Target> (1,610)
Others

>  <Form> (1,610)
Free Base

>  <CAS> (1,610)
30652-11-0

>  <URL> (1,610)
http://www.selleckchem.com/products/deferiprone.html

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/10092410252D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5921    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
M  END
>  <Mol_ID> (1,611)
1611

>  <Formula> (1,611)
C3H6N2O2

>  <MolWeight> (1,611)
102.09194

>  <Cat> (1,611)
S1998

>  <Name> (1,611)
D-Cycloserine

>  <Synonyms> (1,611)
Seromycin

>  <Target> (1,611)
Antifection

>  <Form> (1,611)
Free Base

>  <CAS> (1,611)
68-41-7

>  <URL> (1,611)
http://www.selleckchem.com/products/D-Cycloserine.html

$$$$
Sodium butyrate.cdx
csChFnd80/10092410252D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,612)
1612

>  <Formula> (1,612)
C4H7NaO2

>  <MolWeight> (1,612)
110.08695

>  <Cat> (1,612)
S1999

>  <Name> (1,612)
Sodium butyrate

>  <Synonyms> (1,612)
Butyric acid sodium salt

>  <Target> (1,612)
HDAC

>  <Form> (1,612)
Sodium Salt

>  <CAS> (1,612)
156-54-7

>  <URL> (1,612)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Taurine.cdx
csChFnd80/10092410252D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,613)
1613

>  <Formula> (1,613)
C2H7NO3S

>  <MolWeight> (1,613)
125.14688

>  <Cat> (1,613)
S2008

>  <Name> (1,613)
Taurine

>  <Synonyms> (1,613)
2-Aminoethanesulfonic acid

>  <Target> (1,613)
Others

>  <Form> (1,613)
Free Base

>  <CAS> (1,613)
107-35-7

>  <URL> (1,613)
http://www.selleckchem.com/products/Taurine.html

$$$$
Fudosteine.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,614)
1614

>  <Formula> (1,614)
C6H13NO3S

>  <MolWeight> (1,614)
179.23732

>  <Cat> (1,614)
S2129

>  <Name> (1,614)
Fudosteine

>  <Synonyms> (1,614)
N/A

>  <Target> (1,614)
Others

>  <Form> (1,614)
Free Base

>  <CAS> (1,614)
13189-98-5

>  <URL> (1,614)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,615)
1615

>  <Formula> (1,615)
C9H17NO2

>  <MolWeight> (1,615)
171.23678

>  <Cat> (1,615)
S2133

>  <Name> (1,615)
Gabapentin (Neurontin)

>  <Synonyms> (1,615)
Fanatrex, Gabarone, Neurontin

>  <Target> (1,615)
GABA Receptor

>  <Form> (1,615)
Free Base

>  <CAS> (1,615)
60142-96-3

>  <URL> (1,615)
http://www.selleckchem.com/products/Gabapentin(Neurontin).html

$$$$
Creatinine.cdx
csChFnd80/10092410252D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4641    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,616)
1616

>  <Formula> (1,616)
C4H7N3O

>  <MolWeight> (1,616)
113.11788

>  <Cat> (1,616)
S3102

>  <Name> (1,616)
Creatinine

>  <Synonyms> (1,616)
N/A 

>  <Target> (1,616)
Others

>  <Form> (1,616)
Free Base

>  <CAS> (1,616)
60-27-5

>  <URL> (1,616)
http://www.selleckchem.com/products/creatinine.html

$$$$
R 788.cdx
csChFnd80/10092410252D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3011    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6489    1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    8.3879    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1571    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9489    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4506    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
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  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 30 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,617)
1617

>  <Formula> (1,617)
C23H24FN6Na2O9P

>  <MolWeight> (1,617)
624.4231642

>  <Cat> (1,617)
S2206

>  <Name> (1,617)
R935788 (Fostamatinib disodium)

>  <Synonyms> (1,617)
N/A 

>  <Target> (1,617)
Syk

>  <Form> (1,617)
Sodium Salt

>  <CAS> (1,617)
1025687-58-4

>  <URL> (1,617)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,618)
1618

>  <Formula> (1,618)
C15H18N2O

>  <MolWeight> (1,618)
242.31622

>  <Cat> (1,618)
S2251

>  <Name> (1,618)
(-)-Huperzine A (HupA)

>  <Synonyms> (1,618)
N/A

>  <Target> (1,618)
AChR & GluR

>  <Form> (1,618)
Free Base

>  <CAS> (1,618)
102518-79-6

>  <URL> (1,618)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Diosmin.cdx
csChFnd80/10092410252D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331   11.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   12.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
  3 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,619)
1619

>  <Formula> (1,619)
C28H32O15

>  <MolWeight> (1,619)
608.54468

>  <Cat> (1,619)
S2292

>  <Name> (1,619)
Diosmin

>  <Synonyms> (1,619)
N/A

>  <Target> (1,619)
Others

>  <Form> (1,619)
Free Base

>  <CAS> (1,619)
520-27-4

>  <URL> (1,619)
http://www.selleckchem.com/products/Diosmin.html

$$$$
Donepezil HCl.cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    5.5606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,620)
1620

>  <Formula> (1,620)
C24H30ClNO3

>  <MolWeight> (1,620)
415.9529

>  <Cat> (1,620)
S2462

>  <Name> (1,620)
Donepezil HCl (Aricept)

>  <Synonyms> (1,620)
N/A 

>  <Target> (1,620)
AChR

>  <Form> (1,620)
Hydrochloride

>  <CAS> (1,620)
120011-70-3

>  <URL> (1,620)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Itraconazole.cdx
csChFnd80/10092410252D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,621)
1621

>  <Formula> (1,621)
C35H38Cl2N8O4

>  <MolWeight> (1,621)
705.63342

>  <Cat> (1,621)
S2476

>  <Name> (1,621)
Itraconazole (Sporanox)

>  <Synonyms> (1,621)
Sporanox

>  <Target> (1,621)
P450 (e.g. CYP17)

>  <Form> (1,621)
Free Base

>  <CAS> (1,621)
84625-61-6

>  <URL> (1,621)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Neostigmine bromide.cdx
csChFnd80/10092410252D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.6951    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,622)
1622

>  <Formula> (1,622)
C12H19BrN2O2

>  <MolWeight> (1,622)
303.19546

>  <Cat> (1,622)
S2490

>  <Name> (1,622)
Neostigmine bromide (Prostigmin)

>  <Synonyms> (1,622)
Prostigmin, Vagostigmin

>  <Target> (1,622)
AChR

>  <Form> (1,622)
Bromide

>  <CAS> (1,622)
114-80-7

>  <URL> (1,622)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/10092410252D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,623)
1623

>  <Formula> (1,623)
C13H23NO7S

>  <MolWeight> (1,623)
337.38922

>  <Cat> (1,623)
S2507

>  <Name> (1,623)
Salbutamol sulfate (Albuterol)

>  <Synonyms> (1,623)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,623)
Adrenergic Receptor

>  <Form> (1,623)
Sulfate

>  <CAS> (1,623)
51022-70-9

>  <URL> (1,623)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 17  1  0  0  0  0
  3 22  1  0  0  0  0
 10 23  2  0  0  0  0
  7 24  2  0  0  0  0
 15 25  2  0  0  0  0
 19 26  2  0  0  0  0
  9 27  1  6  0  0  0
 14 28  1  6  0  0  0
 13 29  1  6  0  0  0
 18 30  1  6  0  0  0
 12 31  1  6  0  0  0
 11 32  1  0  0  0  0
  7  8  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,624)
1624

>  <Formula> (1,624)
C22H23ClN2O8

>  <MolWeight> (1,624)
478.87962

>  <Cat> (1,624)
S2527

>  <Name> (1,624)
Methacycline hydrochloride (Physiomycine)

>  <Synonyms> (1,624)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline 

>  <Target> (1,624)
Antifection

>  <Form> (1,624)
Hydrochloride 

>  <CAS> (1,624)
3963-95-9

>  <URL> (1,624)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5990    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5990    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6443    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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C10H12N2O5S

>  <MolWeight> (1,625)
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S2530

>  <Name> (1,625)
7-Aminocephalosporanic acid

>  <Synonyms> (1,625)
7-ACA 

>  <Target> (1,625)
Others

>  <Form> (1,625)
Free Base

>  <CAS> (1,625)
957-68-6

>  <URL> (1,625)
http://www.selleckchem.com/products/7-Aminocephalosporanic-acid.html

$$$$
untitled.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,626)
1626

>  <Formula> (1,626)
C15H9FN2O3

>  <MolWeight> (1,626)
284.2419632

>  <Cat> (1,626)
S6003

>  <Name> (1,626)
PTC124 (Ataluren)

>  <Synonyms> (1,626)
N/A 

>  <Target> (1,626)
CFTR

>  <Form> (1,626)
Free Base

>  <CAS> (1,626)
775304-57-9

>  <URL> (1,626)
http://www.selleckchem.com/products/PTC124.html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,627)
1627

>  <Formula> (1,627)
C5H10N2O3

>  <MolWeight> (1,627)
146.1445

>  <Cat> (1,627)
S1749

>  <Name> (1,627)
L-Glutamine

>  <Synonyms> (1,627)
N/A

>  <Target> (1,627)
Others

>  <Form> (1,627)
Free Base

>  <CAS> (1,627)
56-85-9

>  <URL> (1,627)
http://www.selleckchem.com/products/Glutamine.html

$$$$
Ketanserin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,628)
1628

>  <Formula> (1,628)
C22H22FN3O3

>  <MolWeight> (1,628)
395.4267832

>  <Cat> (1,628)
S2232

>  <Name> (1,628)
Ketanserin (Vulketan Gel)

>  <Synonyms> (1,628)
R 41468, Vulketan Gel

>  <Target> (1,628)
5-HT Receptor

>  <Form> (1,628)
Free Base

>  <CAS> (1,628)
74050-98-9

>  <URL> (1,628)
http://www.selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,629)
1629

>  <Formula> (1,629)
C17H20ClF2N3O3

>  <MolWeight> (1,629)
387.8088064

>  <Cat> (1,629)
S2539

>  <Name> (1,629)
Lomefloxacin hydrochloride (Maxaquin)

>  <Synonyms> (1,629)
Maxaquin, Okacyn, Uniquin

>  <Target> (1,629)
Antifection

>  <Form> (1,629)
Hydrochloride 

>  <CAS> (1,629)
98079-52-8

>  <URL> (1,629)
http://www.selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,630)
1630

>  <Formula> (1,630)
C8H9ClN4

>  <MolWeight> (1,630)
196.63686

>  <Cat> (1,630)
S2562

>  <Name> (1,630)
Hydralazine hydrochloride

>  <Synonyms> (1,630)
Apresoline

>  <Target> (1,630)
Others

>  <Form> (1,630)
Hydrochloride

>  <CAS> (1,630)
304-20-1

>  <URL> (1,630)
http://www.selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
PK-1587.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,631)
1631

>  <Formula> (1,631)
C32H41N9O4

>  <MolWeight> (1,631)
615.72584

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S2628

>  <Name> (1,631)
PF-05212384 (PKI-587)

>  <Synonyms> (1,631)
N/A 

>  <Target> (1,631)
mTOR, PI3K

>  <Form> (1,631)
Free Base

>  <CAS> (1,631)
1197160-78-3

>  <URL> (1,631)
http://www.selleckchem.com/products/pki587.html

$$$$
3.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,632)
1632

>  <Formula> (1,632)
C26H24F4N6O

>  <MolWeight> (1,632)
512.5019728

>  <Cat> (1,632)
S2157

>  <Name> (1,632)
Taladegib (LY2940680)

>  <Synonyms> (1,632)
N/A

>  <Target> (1,632)
Hedgehog, Smoothened

>  <Form> (1,632)
Free Base

>  <CAS> (1,632)
1258861-20-9

>  <URL> (1,632)
http://www.selleckchem.com/products/ly2940680.html

$$$$
Neomycin sulfate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,633)
1633

>  <Formula> (1,633)
C23H48N6O17S

>  <MolWeight> (1,633)
712.72222

>  <Cat> (1,633)
S2568

>  <Name> (1,633)
Neomycin sulfate

>  <Synonyms> (1,633)
N/A

>  <Target> (1,633)
Antifection

>  <Form> (1,633)
Sulfate

>  <CAS> (1,633)
1405-10-3

>  <URL> (1,633)
http://www.selleckchem.com/products/Neomycin-sulfate.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/10092410252D

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    7.2831    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,634)
1634

>  <Formula> (1,634)
C6H13Cl2N7O3

>  <MolWeight> (1,634)
302.11852

>  <Cat> (1,634)
S2560

>  <Name> (1,634)
Amiloride hydrochloride dihydrate

>  <Synonyms> (1,634)
MK-870

>  <Target> (1,634)
Sodium Channel

>  <Form> (1,634)
hydrochloride & dihydrate

>  <CAS> (1,634)
17440-83-4

>  <URL> (1,634)
http://www.selleckchem.com/products/amilorida.html

$$$$
Adenine sulfate.cdx
csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7058    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    7.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    5.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    5.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    6.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    8.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    9.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    2.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    2.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    4.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
  8 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,635)
1635

>  <Formula> (1,635)
C10H12N10O4S

>  <MolWeight> (1,635)
368.33188

>  <Cat> (1,635)
S1982

>  <Name> (1,635)
Adenine sulfate

>  <Synonyms> (1,635)
N/A

>  <Target> (1,635)
DNA/RNA Synthesis

>  <Form> (1,635)
Sulfate

>  <CAS> (1,635)
321-30-2

>  <URL> (1,635)
http://www.selleckchem.com/products/adenine-sulfate.html

$$$$
ATP disodium salt.cdx
csChFnd80/10092410252D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    7.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8290    6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414    8.2941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414    9.5065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3414    7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2403    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,636)
1636

>  <Formula> (1,636)
C10H14N5Na2O13P3

>  <MolWeight> (1,636)
551.144683

>  <Cat> (1,636)
S1985

>  <Name> (1,636)
ATP (Adenosine-Triphosphate)

>  <Synonyms> (1,636)
N/A 

>  <Target> (1,636)
Others

>  <Form> (1,636)
Disodium Salt

>  <CAS> (1,636)
987-65-5

>  <URL> (1,636)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/10092410252D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,637)
1637

>  <Formula> (1,637)
C25H29Cl3N2

>  <MolWeight> (1,637)
463.87016

>  <Cat> (1,637)
S1986

>  <Name> (1,637)
Meclizine dihydrochloride

>  <Synonyms> (1,637)
N/A

>  <Target> (1,637)
Others

>  <Form> (1,637)
Dihydrochloride

>  <CAS> (1,637)
1104-22-9

>  <URL> (1,637)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/10092410252D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,638)
1638

>  <Formula> (1,638)
C12H20ClN3O

>  <MolWeight> (1,638)
257.7597

>  <Cat> (1,638)
S1995

>  <Name> (1,638)
Procarbazine hydrochloride (Matulane)

>  <Synonyms> (1,638)
N/A 

>  <Target> (1,638)
DNA/RNA

>  <Form> (1,638)
Hydrochloride

>  <CAS> (1,638)
366-70-1

>  <URL> (1,638)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
M  END
>  <Mol_ID> (1,639)
1639

>  <Formula> (1,639)
C14H15Cl2NS

>  <MolWeight> (1,639)
300.2466

>  <Cat> (1,639)
S1984

>  <Name> (1,639)
Ticlopidine hydrochloride

>  <Synonyms> (1,639)
N/A

>  <Target> (1,639)
P2 Receptor

>  <Form> (1,639)
Hydrochloride

>  <CAS> (1,639)
53885-35-1

>  <URL> (1,639)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    3.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    0.8817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,640)
1640

>  <Formula> (1,640)
C19H23Cl2N5O

>  <MolWeight> (1,640)
408.32482

>  <Cat> (1,640)
S2582

>  <Name> (1,640)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (1,640)
N/A 

>  <Target> (1,640)
5-HT Receptor

>  <Form> (1,640)
Hydrochloride

>  <CAS> (1,640)
25332-39-2 

>  <URL> (1,640)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/10092410252D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,641)
1641

>  <Formula> (1,641)
C23H14Na2O11

>  <MolWeight> (1,641)
512.3302

>  <Cat> (1,641)
S1911

>  <Name> (1,641)
Disodium Cromoglycate

>  <Synonyms> (1,641)
Gynazole

>  <Target> (1,641)
Calcium Channel

>  <Form> (1,641)
Disodium Salt

>  <CAS> (1,641)
15826-37-6

>  <URL> (1,641)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Epalrestat.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    1.5656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5711    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9662    3.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,642)
1642

>  <Formula> (1,642)
C15H13NO3S2

>  <MolWeight> (1,642)
319.39862

>  <Cat> (1,642)
S2035

>  <Name> (1,642)
Epalrestat

>  <Synonyms> (1,642)
N/A

>  <Target> (1,642)
Others

>  <Form> (1,642)
Free Base

>  <CAS> (1,642)
82159-09-9

>  <URL> (1,642)
http://www.selleckchem.com/products/epalrestat.html

$$$$
Tranexamic acid.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,643)
1643

>  <Formula> (1,643)
C8H15NO2

>  <MolWeight> (1,643)
157.2102

>  <Cat> (1,643)
S1875

>  <Name> (1,643)
Tranexamic acid (Transamin)

>  <Synonyms> (1,643)
Cyklokapron 

>  <Form> (1,643)
Free Base

>  <CAS> (1,643)
1197-18-8

>  <URL> (1,643)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

$$$$
Flubendazole.cdx
csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,644)
1644

>  <Formula> (1,644)
C16H12FN3O3

>  <MolWeight> (1,644)
313.2831832

>  <Cat> (1,644)
S1837

>  <Name> (1,644)
Flubendazole (Flutelmium)

>  <Synonyms> (1,644)
N/A 

>  <Target> (1,644)
Others

>  <Form> (1,644)
Free Base

>  <CAS> (1,644)
31430-15-6

>  <URL> (1,644)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
NADIDE.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,645)
1645

>  <Formula> (1,645)
C21H27N7O14P2

>  <MolWeight> (1,645)
663.425102

>  <Cat> (1,645)
S2518

>  <Name> (1,645)
NAD+

>  <Synonyms> (1,645)
N/A

>  <Target> (1,645)
Others

>  <Form> (1,645)
Free Base

>  <CAS> (1,645)
53-84-9

>  <URL> (1,645)
http://www.selleckchem.com/products/nad.html

$$$$
Streptomycin sulfate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,646)
1646

>  <Formula> (1,646)
C42H84N14O36S3

>  <MolWeight> (1,646)
1457.38356

>  <Cat> (1,646)
S2572

>  <Name> (1,646)
Streptomycin sulfate

>  <Synonyms> (1,646)
N/A

>  <Target> (1,646)
Antifection

>  <Form> (1,646)
1.5 Sulfate

>  <CAS> (1,646)
3810-74-0 

>  <URL> (1,646)
http://www.selleckchem.com/products/streptomycin-sulfate.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,647)
1647

>  <Formula> (1,647)
C18H34ClN2O8PS

>  <MolWeight> (1,647)
504.962921

>  <Cat> (1,647)
S2048

>  <Name> (1,647)
Clindamycin phosphate

>  <Synonyms> (1,647)
N/A

>  <Target> (1,647)
Antifection

>  <Form> (1,647)
Free Base

>  <CAS> (1,647)
24729-96-2

>  <URL> (1,647)
http://www.selleckchem.com/products/clindamycin-phosphate.html

$$$$
Etidronate.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,648)
1648

>  <Formula> (1,648)
C2H8O7P2

>  <MolWeight> (1,648)
206.028242

>  <Cat> (1,648)
S1857

>  <Name> (1,648)
Etidronate (Didronel)

>  <Synonyms> (1,648)
N/A 

>  <Target> (1,648)
phosphatase

>  <Form> (1,648)
Free Base

>  <CAS> (1,648)
2809-21-4

>  <URL> (1,648)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
Lornoxicam.cdx
csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,649)
1649

>  <Formula> (1,649)
C13H10ClN3O4S2

>  <MolWeight> (1,649)
371.8192

>  <Cat> (1,649)
S2047

>  <Name> (1,649)
Lornoxicam (Xefo)

>  <Synonyms> (1,649)
N/A 

>  <Target> (1,649)
COX

>  <Form> (1,649)
Free Base

>  <CAS> (1,649)
70374-39-9

>  <URL> (1,649)
http://www.selleckchem.com/products/lornoxicam-xefo.html

$$$$
OMNISCAN (gadodiamide).cdx
csChFnd80/10092410252D

 31 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,650)
1650

>  <Formula> (1,650)
C16H28GdN5O9

>  <MolWeight> (1,650)
591.67162

>  <Cat> (1,650)
S1751

>  <Name> (1,650)
Gadodiamide Hydrate

>  <Synonyms> (1,650)
Omniscan

>  <Target> (1,650)
Others

>  <Form> (1,650)
Hydrate

>  <CAS> (1,650)
122795-43-1

>  <URL> (1,650)
http://www.selleckchem.com/products/Gadodiamide(Omniscan).html

$$$$

csChFnd80/10092410252D

 55 55  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,651)
1651

>  <Formula> (1,651)
C25H46N14O11S

>  <MolWeight> (1,651)
750.78494

>  <Cat> (1,651)
S4234

>  <Name> (1,651)
Capreomycin Sulfate

>  <Synonyms> (1,651)
N/A

>  <Target> (1,651)
Antifection

>  <Form> (1,651)
Sulfate

>  <CAS> (1,651)
1405-37-4

>  <URL> (1,651)
http://www.selleckchem.com/products/capreomycin-sulfate.html

$$$$
D-Phenylalanine.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,652)
1652

>  <Formula> (1,652)
C9H11NO2

>  <MolWeight> (1,652)
165.18914

>  <Cat> (1,652)
S4153

>  <Name> (1,652)
D-Phenylalanine

>  <Synonyms> (1,652)
N/A

>  <Target> (1,652)
Others

>  <Form> (1,652)
Free Base

>  <CAS> (1,652)
673-06-3

>  <URL> (1,652)
http://www.selleckchem.com/products/d-phenylalanine.html

$$$$
Nefopam HCl.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,653)
1653

>  <Formula> (1,653)
C17H20ClNO

>  <MolWeight> (1,653)
289.7998

>  <Cat> (1,653)
S4180

>  <Name> (1,653)
Nefopam HCl

>  <Synonyms> (1,653)
N/A

>  <Target> (1,653)
Others

>  <Form> (1,653)
Hydrochloride

>  <CAS> (1,653)
23327-57-3

>  <URL> (1,653)
http://www.selleckchem.com/products/nefopam-hcl.html

$$$$
Paromomycin Sulfate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,654)
1654

>  <Formula> (1,654)
C23H47N5O18S

>  <MolWeight> (1,654)
713.70698

>  <Cat> (1,654)
S4183

>  <Name> (1,654)
Paromomycin Sulfate

>  <Synonyms> (1,654)
N/A

>  <Target> (1,654)
Antifection

>  <Form> (1,654)
Sulfate

>  <CAS> (1,654)
1263-89-4

>  <URL> (1,654)
http://www.selleckchem.com/products/paromomycin-sulfate.html

$$$$

csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    2.4207    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    6.7958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    8.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,655)
1655

>  <Formula> (1,655)
C26H24N6O4S

>  <MolWeight> (1,655)
516.57156

>  <Cat> (1,655)
S4236

>  <Name> (1,655)
Proflavine Hemisulfate

>  <Synonyms> (1,655)
N/A

>  <Target> (1,655)
Antifection

>  <Form> (1,655)
Sulfate

>  <CAS> (1,655)
1811-28-5

>  <URL> (1,655)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,656)
1656

>  <Formula> (1,656)
C6H10NaO6

>  <MolWeight> (1,656)
201.12977

>  <Cat> (1,656)
S4245

>  <Name> (1,656)
Sodium ascorbate

>  <Synonyms> (1,656)
N/A

>  <Target> (1,656)
Vitamin

>  <Form> (1,656)
Sodium Salt

>  <CAS> (1,656)
134-03-2

>  <URL> (1,656)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/10092410252D

 32 24  0  0  0  0  0  0  0  0999 V2000
    8.5664    2.9021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7788    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    4.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5341    4.2263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9086    1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4077    0.1069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3476    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   14.5917    5.6146    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.1750    6.8542    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.8164    4.2875    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
    6.2330    7.8604    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.1959    7.7292    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.3476    5.3813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5600    4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    5.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    2.2986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9123    0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.7986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 23  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,657)
1657

>  <Formula> (1,657)
C12H10BiK5O14+2

>  <MolWeight> (1,657)
782.67128

>  <Cat> (1,657)
S4093

>  <Name> (1,657)
Bismuth Subcitrate Potassium

>  <Synonyms> (1,657)
N/A

>  <Target> (1,657)
Antifection

>  <Form> (1,657)
Potassium salt

>  <CAS> (1,657)
880149-29-1

>  <URL> (1,657)
http://www.selleckchem.com/products/bismuth-subcitrate-potassium.html

$$$$
Clodronate disodium.cdx
csChFnd80/10092410252D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,658)
1658

>  <Formula> (1,658)
CH2Cl2Na2O6P2

>  <MolWeight> (1,658)
288.856042

>  <Cat> (1,658)
S4108

>  <Name> (1,658)
Clodronate Disodium

>  <Synonyms> (1,658)
N/A

>  <Target> (1,658)
Others

>  <Form> (1,658)
Disodium salt

>  <CAS> (1,658)
22560-50-5, 10596-23-3(free base)

>  <URL> (1,658)
http://www.selleckchem.com/products/clodronate-disodium.html

$$$$
Colistin sulfate.cdx
csChFnd80/10092410252D

187182  0  0  0  0  0  0  0  0999 V2000
   18.8613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9661   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   25.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   26.5083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0661   24.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   21.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   25.2958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0613   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0613   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   27.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   28.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   30.1456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4661   28.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   30.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   30.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   31.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   32.5705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2661   33.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   34.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   32.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   34.9953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7661   34.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   36.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   37.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   38.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7661   32.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6661   33.7829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,659)
1659

>  <Formula> (1,659)
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>  <MolWeight> (1,659)
2801.26024

>  <Cat> (1,659)
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>  <Name> (1,659)
Colistin Sulfate

>  <Synonyms> (1,659)
N/A

>  <Target> (1,659)
Antifection

>  <Form> (1,659)
Sulfate

>  <CAS> (1,659)
1264-72-8

>  <URL> (1,659)
http://www.selleckchem.com/products/colistin-sulfate.html

$$$$
LM-3632.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,660)
1660

>  <Formula> (1,660)
C31H45F6N9O12

>  <MolWeight> (1,660)
849.7325192

>  <Cat> (1,660)
S7844

>  <Name> (1,660)
Cyclo(RGDyK)

>  <Synonyms> (1,660)
N/A

>  <Target> (1,660)
Integrin

>  <Form> (1,660)
ditrifluoroacetic acid

>  <CAS> (1,660)
250612-42-1

>  <URL> (1,660)
http://www.selleckchem.com/products/cyclo-rgdyk.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,661)
1661

>  <Formula> (1,661)
C22H28FNa2O8P

>  <MolWeight> (1,661)
516.4046242

>  <Cat> (1,661)
S4028

>  <Name> (1,661)
Dexamethasone Sodium Phosphate

>  <Synonyms> (1,661)
N/A

>  <Target> (1,661)
IL Receptor

>  <Form> (1,661)
Disodium salt

>  <CAS> (1,661)
55203-24-2

>  <URL> (1,661)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,662)
1662

>  <Formula> (1,662)
C16H31N2O8P

>  <MolWeight> (1,662)
410.399701

>  <Cat> (1,662)
S2597

>  <Name> (1,662)
Oseltamivir Phosphate

>  <Synonyms> (1,662)
N/A

>  <Target> (1,662)
Antifection

>  <Form> (1,662)
Phosphate salt

>  <CAS> (1,662)
204255-11-8

>  <URL> (1,662)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
S4117.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,663)
1663

>  <Formula> (1,663)
C5H15N3O8P2

>  <MolWeight> (1,663)
307.135422

>  <Cat> (1,663)
S4117

>  <Name> (1,663)
Histamine Phosphate

>  <Synonyms> (1,663)
N/A

>  <Target> (1,663)
Histamine Receptor

>  <Form> (1,663)
Free Base

>  <CAS> (1,663)
51-74-1

>  <URL> (1,663)
http://www.selleckchem.com/products/histamine-phosphate.html

$$$$
AZD8186.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,664)
1664

>  <Formula> (1,664)
C24H25F2N3O4

>  <MolWeight> (1,664)
457.4698064

>  <Cat> (1,664)
S7694

>  <Name> (1,664)
AZD8186

>  <Synonyms> (1,664)
N/A

>  <Target> (1,664)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (1,664)
Free Base

>  <CAS> (1,664)
1627494-13-6

>  <URL> (1,664)
http://www.selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/10092410252D

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   12.3931    8.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,665)
1665

>  <Formula> (1,665)
C18H23N5NaO8P

>  <MolWeight> (1,665)
491.367451

>  <Cat> (1,665)
S7858

>  <Name> (1,665)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (1,665)
dbcAMP

>  <Target> (1,665)
PKA

>  <Form> (1,665)
sodium salt

>  <CAS> (1,665)
16980-89-5

>  <URL> (1,665)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
Pyrilamine Maleate.cdx
csChFnd80/10092410252D

 29 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,666)
1666

>  <Formula> (1,666)
C21H27N3O5

>  <MolWeight> (1,666)
401.45618

>  <Cat> (1,666)
S4382

>  <Name> (1,666)
Pyrilamine maleate

>  <Synonyms> (1,666)
Mepyramine Maleate

>  <Target> (1,666)
Others

>  <Form> (1,666)
maleate

>  <CAS> (1,666)
59-33-6

>  <URL> (1,666)
http://www.selleckchem.com/products/pyrila

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/10092410252D

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    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
  8 24  1  0  0  0  0
 11  2  1  0  0  0  0
 11 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,675)
1675

>  <Formula> (1,675)
C21H16FN7

>  <MolWeight> (1,675)
385.3970432

>  <Cat> (1,675)
S7813

>  <Name> (1,675)
AMG319

>  <Synonyms> (1,675)
N/A

>  <Target> (1,675)
PI3K

>  <Form> (1,675)
Free Base

>  <CAS> (1,675)
1608125-21-8

>  <URL> (1,675)
http://www.selleckchem.com/products/amg319.html

$$$$
S5121 Phytol.cdx
csChFnd80/10092410252D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,676)
1676

>  <Formula> (1,676)
C20H40O

>  <MolWeight> (1,676)
296.531

>  <Cat> (1,676)
S5121

>  <Name> (1,676)
Phytol

>  <Synonyms> (1,676)
trans-Phytol

>  <Target> (1,676)
PPAR¦Á

>  <Form> (1,676)
free base

>  <CAS> (1,676)
150-86-7

>  <URL> (1,676)
http://www.selleckchem.com/products/phytol.html

$$$$
S5138 Citral.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,677)
1677

>  <Formula> (1,677)
C10H16O

>  <MolWeight> (1,677)
152.23344

>  <Cat> (1,677)
S5138

>  <Name> (1,677)
Citral

>  <Synonyms> (1,677)
Geranialdehyde

>  <Target> (1,677)
Others

>  <Form> (1,677)
free base

>  <CAS> (1,677)
5392-40-5

>  <URL> (1,677)
http://www.selleckchem.com/products/citral.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,678)
1678

>  <Formula> (1,678)
C8H16O2

>  <MolWeight> (1,678)
144.21144

>  <Cat> (1,678)
S3944

>  <Name> (1,678)
Valproic acid

>  <Synonyms> (1,678)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (1,678)
HDAC1

>  <Form> (1,678)
free base

>  <CAS> (1,678)
99-66-1

>  <URL> (1,678)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S3965 Vanillyl Butyl Ether.cdx
csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6881    4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    4.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108    4.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    4.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171    4.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    4.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    4.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,679)
1679

>  <Formula> (1,679)
C12H18O3

>  <MolWeight> (1,679)
210.26952

>  <Cat> (1,679)
S3965

>  <Name> (1,679)
Vanillyl Butyl Ether

>  <Synonyms> (1,679)
4-(Butoxymethyl)-2-methoxyphenol

>  <Target> (1,679)
Others

>  <CAS> (1,679)
82654-98-6

>  <URL> (1,679)
http://www.selleckchem.com/products/vanillyl-butyl-ether.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/10092410252D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,680)
1680

>  <Formula> (1,680)
C6H15ClN2O2

>  <MolWeight> (1,680)
182.6485

>  <Cat> (1,680)
S3953

>  <Name> (1,680)
L-Lysine hydrochloride

>  <Synonyms> (1,680)
N/A

>  <Target> (1,680)
Others

>  <Form> (1,680)
hydrochloride

>  <CAS> (1,680)
657-27-2

>  <URL> (1,680)
http://www.selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,681)
1681

>  <Formula> (1,681)
C8H8O3

>  <MolWeight> (1,681)
152.14732

>  <Cat> (1,681)
S3756

>  <Name> (1,681)
Methyl salicylate

>  <Synonyms> (1,681)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (1,681)
TRPA1,TRPV1

>  <Form> (1,681)
free base

>  <CAS> (1,681)
119-36-8

>  <URL> (1,681)
http://www.selleckchem.com/products/methyl-salicylate.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,682)
1682

>  <Formula> (1,682)
C9H8O

>  <MolWeight> (1,682)
132.15922

>  <Cat> (1,682)
S3763

>  <Name> (1,682)
Cinnamaldehyde

>  <Synonyms> (1,682)
N/A

>  <Target> (1,682)
TRPA1

>  <Form> (1,682)
free base

>  <CAS> (1,682)
14371-10-9

>  <URL> (1,682)
http://www.selleckchem.com/products/cinnamaldehyde.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6601    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0841    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    7.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,683)
1683

>  <Formula> (1,683)
C19H21NO2

>  <MolWeight> (1,683)
295.37554

>  <Cat> (1,683)
S3821

>  <Name> (1,683)
Nuciferine

>  <Synonyms> (1,683)
Sanjoinine E, (-)-Nuciferine, VLT 049|

>  <Target> (1,683)
Others

>  <Form> (1,683)
free base

>  <CAS> (1,683)
475-83-2

>  <URL> (1,683)
http://www.selleckchem.com/products/nuciferine.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/10092410252D

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    1.2124   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114   11.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1344    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1143    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5143    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4090   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3889   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.2487    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   10.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  6  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
  3 12  1  6  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
 14 25  1  1  0  0  0
 26 24  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  1  0  0  0
 31 34  1  6  0  0  0
 35 23  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
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 53 80  1  0  0  0  0
 54 81  1  6  0  0  0
 50 81  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,684)
1684

>  <Formula> (1,684)
C54H83NaO23

>  <MolWeight> (1,684)
1123.21279

>  <Cat> (1,684)
S3770

>  <Name> (1,684)
Sodium Aescinate

>  <Synonyms> (1,684)
Escin sodium salt

>  <Target> (1,684)
Others

>  <Form> (1,684)
sodium salt

>  <CAS> (1,684)
20977-05-3

>  <URL> (1,684)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
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  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,685)
1685

>  <Formula> (1,685)
C10H14O

>  <MolWeight> (1,685)
150.21756

>  <Cat> (1,685)
S3788

>  <Name> (1,685)
Carvacrol

>  <Synonyms> (1,685)
cymophenol

>  <Target> (1,685)
Others

>  <Form> (1,685)
free base

>  <CAS> (1,685)
499-75-2

>  <URL> (1,685)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3779 cis-Anethol.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8516    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,686)
1686

>  <Formula> (1,686)
C10H12O

>  <MolWeight> (1,686)
148.20168

>  <Cat> (1,686)
S3779

>  <Name> (1,686)
cis-Anethole

>  <Synonyms> (1,686)
(Z)-Anethole, Cis-p-Propenylanisole, Cis-p-Anethole

>  <Target> (1,686)
Others

>  <Form> (1,686)
free base

>  <CAS> (1,686)
104-46-1

>  <URL> (1,686)
http://www.selleckchem.com/products/cis-anethole.html

$$$$
S3752 isoleucine.cdx
csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,687)
1687

>  <Formula> (1,687)
C6H13NO2

>  <MolWeight> (1,687)
131.17292

>  <Cat> (1,687)
S3752

>  <Name> (1,687)
isoleucine

>  <Synonyms> (1,687)
Ile

>  <Target> (1,687)
Others

>  <Form> (1,687)
free base

>  <CAS> (1,687)
73-32-5

>  <URL> (1,687)
http://www.selleckchem.com/products/isoleucine.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,688)
1688

>  <Formula> (1,688)
C6H13NO2

>  <MolWeight> (1,688)
131.17292

>  <Cat> (1,688)
S3753

>  <Name> (1,688)
L-Leucine

>  <Synonyms> (1,688)
(S)-Leucine, Leu

>  <Target> (1,688)
Others

>  <Form> (1,688)
free base

>  <CAS> (1,688)
61-90-5

>  <URL> (1,688)
http://www.selleckchem.com/products/l-leucine.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,689)
1689

>  <Formula> (1,689)
C10H16O

>  <MolWeight> (1,689)
152.23344

>  <Cat> (1,689)
S3853

>  <Name> (1,689)
Perillyl alcohol

>  <Synonyms> (1,689)
Perilla alcohol, Isocarveol

>  <Target> (1,689)
Others

>  <Form> (1,689)
free base

>  <CAS> (1,689)
536-59-4

>  <URL> (1,689)
http://www.selleckchem.com/products/perillyl-alcohol.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/10092410252D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    8.1290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4455    6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3120    8.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    3.0381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4117    4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177    5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041    8.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 29  2  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,690)
1690

>  <Formula> (1,690)
C30H26O13

>  <MolWeight> (1,690)
594.51964

>  <Cat> (1,690)
S5105

>  <Name> (1,690)
Proanthocyanidins

>  <Synonyms> (1,690)
condensed tannins

>  <Target> (1,690)
others

>  <Form> (1,690)
free base

>  <CAS> (1,690)
20347-71-1

>  <URL> (1,690)
http://www.selleckchem.com/products/proanthocyanidins.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,691)
1691

>  <Formula> (1,691)
C12H20O2

>  <MolWeight> (1,691)
196.286

>  <Cat> (1,691)
S3893

>  <Name> (1,691)
Bornyl acetate

>  <Synonyms> (1,691)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (1,691)
Immunology & Inflammation

>  <Form> (1,691)
free base

>  <CAS> (1,691)
76-49-3

>  <URL> (1,691)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0618    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6372    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,692)
1692

>  <Formula> (1,692)
C5H10N2O3

>  <MolWeight> (1,692)
146.1445

>  <Cat> (1,692)
S3963

>  <Name> (1,692)
DL-Glutamine

>  <Synonyms> (1,692)
Glutamin, 2-amino-4-carbamoylbutanoic acid

>  <Target> (1,692)
Others

>  <Form> (1,692)
free base

>  <CAS> (1,692)
1825942

>  <URL> (1,692)
http://www.selleckchem.com/products/dl-glutamine.html

$$$$
S3891 Vincamine.cdx
csChFnd80/10092410252D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    5.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,693)
1693

>  <Formula> (1,693)
C21H26N2O3

>  <MolWeight> (1,693)
354.44274

>  <Cat> (1,693)
S3891

>  <Name> (1,693)
Vincamine

>  <Synonyms> (1,693)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (1,693)
Others

>  <Form> (1,693)
free base

>  <CAS> (1,693)
1617-90-9

>  <URL> (1,693)
http://www.selleckchem.com/products/vincamine.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/10092410252D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.4240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6249    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    5.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939    5.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8475    6.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781    6.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 10 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,694)
1694

>  <Formula> (1,694)
C17H15N9

>  <MolWeight> (1,694)
345.3613

>  <Cat> (1,694)
S7674

>  <Name> (1,694)
Savolitinib(AZD6094, HMPL-504)

>  <Synonyms> (1,694)
Volitinib

>  <Target> (1,694)
MET

>  <Form> (1,694)
free base

>  <CAS> (1,694)
1313725-88-0

>  <URL> (1,694)
http://www.selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/10092410252D

 21 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4865    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6496    1.9007    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,695)
1695

>  <Formula> (1,695)
C14H27NaO5S

>  <MolWeight> (1,695)
330.41595

>  <Cat> (1,695)
S3801

>  <Name> (1,695)
Sodium Houttuyfonate

>  <Synonyms> (1,695)
N/A

>  <Target> (1,695)
Antifection

>  <Form> (1,695)
sodium salt

>  <CAS> (1,695)
1847-58-1

>  <URL> (1,695)
http://www.selleckchem.com/products/sodium-houttuyfonate.html

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/10092410252D

 36 37  0  0  0  0  0  0  0  0999 V2000
    6.0407    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0407    6.3098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2573    5.6073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    6.3098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4740    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8282    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    5.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    9.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4698    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6864    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9031    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6864    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3279    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    6.3098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4689    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    7.9990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3923    6.7824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3324    5.7383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5253    9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    9.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    4.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    5.4756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    4.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    6.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2963    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0963    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 11  1  6  0  0  0
 13 18  1  6  0  0  0
 15 19  1  6  0  0  0
 16 20  1  1  0  0  0
 14 21  1  1  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 23  7  1  1  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 26 30  1  6  0  0  0
 27 31  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,696)
1696

>  <Formula> (1,696)
C17H36N4O14S

>  <MolWeight> (1,696)
552.55114

>  <Cat> (1,696)
S4215

>  <Name> (1,696)
Ribostamycin Sulfate

>  <Synonyms> (1,696)
N/A

>  <Target> (1,696)
Antifection

>  <Form> (1,696)
Sulfate

>  <CAS> (1,696)
53797-35-6

>  <URL> (1,696)
http://www.selleckchem.com/products/ribostamycin-sulfate.html

$$$$
Vitamin A palmitate.cdx
csChFnd80/10092410252D

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,697)
1697

>  <Formula> (1,697)
C36H60O2

>  <MolWeight> (1,697)
524.8604

>  <Cat> (1,697)
S4126

>  <Name> (1,697)
Vitamin A Palmitate

>  <Synonyms> (1,697)
N/A

>  <Target> (1,697)
Others

>  <Form> (1,697)
Free Base

>  <CAS> (1,697)
79-81-2 

>  <URL> (1,697)
http://www.selleckchem.com/products/vitamin-a-palmitate.html

$$$$
14028-44-5.cdx
csChFnd80/10092410252D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,698)
1698

>  <Formula> (1,698)
C17H16ClN3O

>  <MolWeight> (1,698)
313.78144

>  <Cat> (1,698)
S4218

>  <Name> (1,698)
Amoxapine

>  <Synonyms> (1,698)
N/A

>  <Target> (1,698)
GlyT

>  <Form> (1,698)
Free Base

>  <CAS> (1,698)
14028-44-5

>  <URL> (1,698)
http://www.selleckchem.com/products/amoxapine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,699)
1699

>  <Formula> (1,699)
C23H28ClN3O7

>  <MolWeight> (1,699)
493.93732

>  <Cat> (1,699)
S4226

>  <Name> (1,699)
Minocycline HCl

>  <Synonyms> (1,699)
N/A

>  <Target> (1,699)
Antifectio

>  <Form> (1,699)
Hydrochloride

>  <CAS> (1,699)
13614-98-7

>  <URL> (1,699)
http://www.selleckchem.com/products/minocycline-hcl.html

$$$$
Apramycin Sulfate.cdx
csChFnd80/10092410252D

 44 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,700)
1700

>  <Formula> (1,700)
C21H43N5O15S

>  <MolWeight> (1,700)
637.65562

>  <Cat> (1,700)
S4254

>  <Name> (1,700)
Apramycin Sulfate

>  <Synonyms> (1,700)
N/A

>  <Target> (1,700)
Antifection

>  <Form> (1,700)
Sulfate

>  <CAS> (1,700)
65710-07-8

>  <URL> (1,700)
http://www.selleckchem.com/products/apramycin-sulfate.html

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,701)
1701

>  <Formula> (1,701)
C16H17N3O4S

>  <MolWeight> (1,701)
347.38888

>  <Cat> (1,701)
S1502

>  <Name> (1,701)
Cephalexin (Cefalexin)

>  <Synonyms> (1,701)
Cefalexin, Alcephin, Cefablan, keflex,Cefadin, Tepaxin

>  <Target> (1,701)
Antifection

>  <Form> (1,701)
Free Base

>  <CAS> (1,701)
15686-71-2

>  <URL> (1,701)
http://www.selleckchem.com/products/Cephalexin-(Cefalexin).html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,702)
1702

>  <Formula> (1,702)
C17H15BrF2N4O3

>  <MolWeight> (1,702)
441.2268064

>  <Cat> (1,702)
S7007

>  <Name> (1,702)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Synonyms> (1,702)
N/A

>  <Target> (1,702)
MEK

>  <Form> (1,702)
Free Base

>  <CAS> (1,702)
606143-89-9

>  <URL> (1,702)
http://www.selleckchem.com/products/mek162.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,703)
1703

>  <Formula> (1,703)
C22H22ClN5O2

>  <MolWeight> (1,703)
423.89538

>  <Cat> (1,703)
S7189

>  <Name> (1,703)
I-BET-762

>  <Synonyms> (1,703)
GSK525762, GSK525762A

>  <Target> (1,703)
Epigenetic Reader Domain

>  <Form> (1,703)
Free Base

>  <CAS> (1,703)
1260907-17-2

>  <URL> (1,703)
http://www.selleckchem.com/products/i-bet-762.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,704)
1704

>  <Formula> (1,704)
C15H14O3

>  <MolWeight> (1,704)
242.26986

>  <Cat> (1,704)
S7261

>  <Name> (1,704)
Beta-Lapachone

>  <Synonyms> (1,704)
¦Â-Lapachone, ARQ-501

>  <Target> (1,704)
Topoisomerase

>  <Form> (1,704)
Free Base

>  <CAS> (1,704)
4707-32-8

>  <URL> (1,704)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
AZD1981.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,705)
1705

>  <Formula> (1,705)
C19H17ClN2O3S

>  <MolWeight> (1,705)
388.86788

>  <Cat> (1,705)
S7263

>  <Name> (1,705)
AZD1981

>  <Synonyms> (1,705)
N/A

>  <Target> (1,705)
GPR

>  <Form> (1,705)
Free Base

>  <CAS> (1,705)
802904-66-1

>  <URL> (1,705)
http://www.selleckchem.com/products/azd1981.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/10092410252D

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    2.6306    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 11  1  0  0  0  0
  7 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,706)
1706

>  <Formula> (1,706)
C9H16ClNO2

>  <MolWeight> (1,706)
205.68184

>  <Cat> (1,706)
S4301

>  <Name> (1,706)
Aceclidine Hydrochloride

>  <Synonyms> (1,706)
N/A

>  <Target> (1,706)
Others

>  <Form> (1,706)
Hydrochloride

>  <CAS> (1,706)
56715-13-0

>  <URL> (1,706)
http://www.selleckchem.com/products/atenolol.html

$$$$
aminacrine.cdx
csChFnd80/10092410252D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.8275    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
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  7 12  1  0  0  0  0
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  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,707)
1707

>  <Formula> (1,707)
C13H10N2

>  <MolWeight> (1,707)
194.2319

>  <Cat> (1,707)
S4303

>  <Name> (1,707)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Synonyms> (1,707)
Aminacrine

>  <Target> (1,707)
Others

>  <Form> (1,707)
Free Base

>  <CAS> (1,707)
90-45-9

>  <URL> (1,707)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
anisindione.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.2950    2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1294    3.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    3.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6773    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    3.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056    4.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    3.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6597    1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6678    3.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8709    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    3.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    2.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,708)
1708

>  <Formula> (1,708)
C16H12O3

>  <MolWeight> (1,708)
252.26468

>  <Cat> (1,708)
S4304

>  <Name> (1,708)
anisindione

>  <Synonyms> (1,708)
N/A

>  <Target> (1,708)
Others

>  <Form> (1,708)
Free Base

>  <CAS> (1,708)
117-37-3

>  <URL> (1,708)
http://www.selleckchem.com/products/anisindione.html

$$$$

csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.3623    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2304    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    2.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8833    4.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    4.7416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0079    3.3893    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4959    2.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858    3.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    4.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281    3.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1804    3.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    4.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5427    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    4.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,709)
1709

>  <Formula> (1,709)
C17H32BrNO2

>  <MolWeight> (1,709)
362.34548

>  <Cat> (1,709)
S4305

>  <Name> (1,709)
anisotropine methylbromide

>  <Synonyms> (1,709)
N/A

>  <Target> (1,709)
Others

>  <Form> (1,709)
methylbromide

>  <CAS> (1,709)
80-50-2

>  <URL> (1,709)
http://www.selleckchem.com/products/anisotropine-methylbromide.html

$$$$
bendroflumethiazide.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9450    2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    3.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    1.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    4.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    4.3198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033    2.2422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4630    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024    3.5985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808    5.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    5.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2521    4.2981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0207    5.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202    3.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0718    4.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 23 25  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,710)
1710

>  <Formula> (1,710)
C15H14F3N3O4S2

>  <MolWeight> (1,710)
421.4145696

>  <Cat> (1,710)
S4387

>  <Name> (1,710)
bendroflumethiazide

>  <Synonyms> (1,710)
Bendrofluazide

>  <Target> (1,710)
Others

>  <Form> (1,710)
Free Base

>  <CAS> (1,710)
73-48-3

>  <URL> (1,710)
http://www.selleckchem.com/products/bendroflumethiazide.html

$$$$
bentiromide.cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4406    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2288    6.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    6.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2288    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,711)
1711

>  <Formula> (1,711)
C23H20N2O5

>  <MolWeight> (1,711)
404.4153

>  <Cat> (1,711)
S4388

>  <Name> (1,711)
bentiromide

>  <Synonyms> (1,711)
N/A

>  <Target> (1,711)
Others

>  <Form> (1,711)
Free Base

>  <CAS> (1,711)
37106-97-1

>  <URL> (1,711)
http://www.selleckchem.com/products/bentiromide.html

$$$$
benzthiazide.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9103    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    4.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    1.2110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910    1.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0562    0.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    4.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    4.0221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155    3.3216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0281    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4529    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6653    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4529    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6653    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,712)
1712

>  <Formula> (1,712)
C15H14ClN3O4S3

>  <MolWeight> (1,712)
431.93736

>  <Cat> (1,712)
S4308

>  <Name> (1,712)
benzthiazide

>  <Synonyms> (1,712)
Benzothiazide

>  <Target> (1,712)
Others

>  <Form> (1,712)
Free Base

>  <CAS> (1,712)
91-33-8

>  <URL> (1,712)
http://www.selleckchem.com/products/benzthiazide.html

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/10092410252D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.0831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3609    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609    6.6870    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4689    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4689    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    5.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609    7.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    7.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1712    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    5.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    6.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    5.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    8.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    8.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,713)
1713

>  <Formula> (1,713)
C28H29NO4

>  <MolWeight> (1,713)
443.53416

>  <Cat> (1,713)
S4389

>  <Name> (1,713)
bephenium hydroxynaphthoate

>  <Synonyms> (1,713)
N/A

>  <Target> (1,713)
Others

>  <Form> (1,713)
hydroxynaphthoa

>  <CAS> (1,713)
3818-50-6

>  <URL> (1,713)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

$$$$
calcium gluceptate.cdx
csChFnd80/10092410252D

 31 30  0  0  0  0  0  0  0  0999 V2000
   13.8044    6.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3362    4.7817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9561    7.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1918    6.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1588    3.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9451    4.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4482    8.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5928    6.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6909    2.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5524    3.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5448    9.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953    8.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5391    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3032    2.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8709    9.8308    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   14.0287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185   11.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035   11.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3043   11.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0559   11.6943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3213    9.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   11.0176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0488   13.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   11.6810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8924    9.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   10.9885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6571   13.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   11.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    9.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921   13.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 28 30  1  0  0  0  0
 18 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,714)
1714

>  <Formula> (1,714)
C14H26CaO16

>  <MolWeight> (1,714)
490.42464

>  <Cat> (1,714)
S4311

>  <Name> (1,714)
Calcium Gluceptate

>  <Synonyms> (1,714)
N/A

>  <Target> (1,714)
Others

>  <Form> (1,714)
Gluceptate

>  <CAS> (1,714)
17140-60-2

>  <URL> (1,714)
http://www.selleckchem.com/products/calcium-gluceptate.html

$$$$
camylofine chlorhydrate.cdx
csChFnd80/10092410252D

 25 23  0  0  0  0  0  0  0  0999 V2000
    7.2692    6.3064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4787    7.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    6.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    4.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    6.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    8.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235    6.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045    4.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    4.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    7.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323    9.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    6.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045    2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    8.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    6.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    4.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7817    9.2309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    9.2309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,715)
1715

>  <Formula> (1,715)
C19H34Cl2N2O2

>  <MolWeight> (1,715)
393.39146

>  <Cat> (1,715)
S4391

>  <Name> (1,715)
camylofine chlorhydrate

>  <Synonyms> (1,715)
Camylofine Chlorhydrate

>  <Target> (1,715)
Others

>  <Form> (1,715)
chlorhydrate

>  <CAS> (1,715)
54-30-8

>  <URL> (1,715)
http://www.selleckchem.com/products/camylofin-chlorhydrate.html

$$$$
canrenoic acid, potassium salt.cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367    5.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.6326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4042    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7 14  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 10 26  1  1  0  0  0
  2 27  1  1  0  0  0
  5 28  1  6  0  0  0
  1 29  1  6  0  0  0
  3 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,716)
1716

>  <Formula> (1,716)
C22H29KO4

>  <MolWeight> (1,716)
396.56156

>  <Cat> (1,716)
S4392

>  <Name> (1,716)
Potassium Canrenoate

>  <Synonyms> (1,716)
Canrenoic Acid Potassium Salt

>  <Target> (1,716)
Others

>  <Form> (1,716)
Canrenoate

>  <CAS> (1,716)
102731

>  <URL> (1,716)
http://www.selleckchem.com/products/potassium-canrenoate.html

$$$$
carbadox.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,717)
1717

>  <Formula> (1,717)
C11H10N4O4

>  <MolWeight> (1,717)
262.2215

>  <Cat> (1,717)
S4312

>  <Name> (1,717)
carbadox

>  <Synonyms> (1,717)
N/A

>  <Target> (1,717)
Others

>  <Form> (1,717)
Free Base

>  <CAS> (1,717)
1791337

>  <URL> (1,717)
http://www.selleckchem.com/products/carbadox.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/10092410252D

 45 47  0  0  0  0  0  0  0  0999 V2000
    8.4354    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    4.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6478    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    4.1854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8602    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6478    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0727    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0727    6.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4975    6.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4975    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0727    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7100    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7100    8.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1348    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1348    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224   10.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7100    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0256   11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8192   11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1931   11.3119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.3420   12.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5017    9.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2183    4.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1395    7.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    4.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1759    8.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1292    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   20.7084   11.1708    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
  9 29  1  1  0  0  0
  5 30  1  1  0  0  0
  2 31  1  1  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 14 34  2  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,718)
1718

>  <Formula> (1,718)
C34H48Na2O7

>  <MolWeight> (1,718)
614.72026

>  <Cat> (1,718)
S4368

>  <Name> (1,718)
Carbenoxolone disodiuM

>  <Synonyms> (1,718)
N/A

>  <Target> (1,718)
Others

>  <Form> (1,718)
disodiuM

>  <CAS> (1,718)
7421-40-1

>  <URL> (1,718)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
ceftazidime pentahydrate.cdx
csChFnd80/10092410252D

 43 41  0  0  0  0  0  0  0  0999 V2000
   10.1565    7.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5861    7.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5739    6.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577    5.8034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    6.5098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7424    6.5240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7632    7.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825   10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701   10.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5950   10.7033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.7986    8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2327    8.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4421    7.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4360    6.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2205    5.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0110    7.8885    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7732    8.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7524    5.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    7.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    4.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    4.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    6.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053    1.6694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    2.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7782    5.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3456   17.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895   17.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4676    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2237    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 18  1  0  0  0  0
  3 12  1  0  0  0  0
  8 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 25 27  1  0  0  0  0
 23 24  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 23 35  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  6  0  0  0
  6 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,719)
1719

>  <Formula> (1,719)
C22H32N6O12S2

>  <MolWeight> (1,719)
636.65248

>  <Cat> (1,719)
S4314

>  <Name> (1,719)
ceftazidime pentahydrate

>  <Synonyms> (1,719)
N/A

>  <Target> (1,719)
Others

>  <Form> (1,719)
Pentahydrate

>  <CAS> (1,719)
78439-06-2

>  <URL> (1,719)
http://www.selleckchem.com/products/ceftazidime-pentahydrate.html

$$$$
cephapirin sodium.cdx
csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0155    4.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    5.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2163    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    4.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    5.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2171    6.5969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    4.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    6.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246    5.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382    3.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    1.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    1.6749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9709    8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    4.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    9.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232    8.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640    3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   10.5730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2769    4.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640    2.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   11.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   11.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   12.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   13.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   13.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,720)
1720

>  <Formula> (1,720)
C17H16N3NaO6S2

>  <MolWeight> (1,720)
445.44521

>  <Cat> (1,720)
S4393

>  <Name> (1,720)
cephapirin sodium

>  <Synonyms> (1,720)
Cefapirin Sodium

>  <Target> (1,720)
Others

>  <Form> (1,720)
sodium

>  <CAS> (1,720)
24356-60-3

>  <URL> (1,720)
http://www.selleckchem.com/products/cephapirin-sodium.html

$$$$
cinoxacin.cdx
csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4202    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    1.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    3.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  3 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,721)
1721

>  <Formula> (1,721)
C12H10N2O5

>  <MolWeight> (1,721)
262.2182

>  <Cat> (1,721)
S4361

>  <Name> (1,721)
cinoxacin

>  <Synonyms> (1,721)
N/A

>  <Target> (1,721)
Others

>  <Form> (1,721)
Free Base

>  <CAS> (1,721)
28657-80-9

>  <URL> (1,721)
http://www.selleckchem.com/products/cinoxacin.html

$$$$
clofoctol.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1621    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    7.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    9.0253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    4.8180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    9.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  6 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,722)
1722

>  <Formula> (1,722)
C21H26Cl2O

>  <MolWeight> (1,722)
365.33654

>  <Cat> (1,722)
S4394

>  <Name> (1,722)
clofoctol

>  <Synonyms> (1,722)
N/A

>  <Target> (1,722)
Others

>  <Form> (1,722)
Free Base

>  <CAS> (1,722)
37693-01-9

>  <URL> (1,722)
http://www.selleckchem.com/products/clofoctol.html

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6485    4.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    5.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    4.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0366    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    0.0620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,723)
1723

>  <Formula> (1,723)
C19H36ClNO2

>  <MolWeight> (1,723)
345.94764

>  <Cat> (1,723)
S4373

>  <Name> (1,723)
DicycloMine  Hydrochloride

>  <Synonyms> (1,723)
Dicycloverine HCl

>  <Target> (1,723)
Others

>  <Form> (1,723)
Hydrochloride

>  <CAS> (1,723)
67-92-5

>  <URL> (1,723)
http://www.selleckchem.com/products/dicyclomine-hcl.html

$$$$
disopyramide phosphate.cdx
csChFnd80/10092410252D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.2000    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3196    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,724)
1724

>  <Formula> (1,724)
C21H32N3O5P

>  <MolWeight> (1,724)
437.469641

>  <Cat> (1,724)
S4322

>  <Name> (1,724)
disopyramide phosphate

>  <Synonyms> (1,724)
N/A

>  <Target> (1,724)
Others

>  <Form> (1,724)
phosphate

>  <CAS> (1,724)
22059-60-5

>  <URL> (1,724)
http://www.selleckchem.com/products/disopyramide-phosphate.html

$$$$
ethoxzolamide.cdx
csChFnd80/10092410252D

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    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  0  0  0  0
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,725)
1725

>  <Formula> (1,725)
C9H10N2O3S2

>  <MolWeight> (1,725)
258.3173

>  <Cat> (1,725)
S4326

>  <Name> (1,725)
ethoxzolamide

>  <Synonyms> (1,725)
N/A

>  <Target> (1,725)
Others

>  <Form> (1,725)
Free Base

>  <CAS> (1,725)
452-35-7

>  <URL> (1,725)
http://www.selleckchem.com/products/ethoxzolamide.html

$$$$
fosfomycin tromethamine .cdx
csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9124    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6124    2.6139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8249    1.9139    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,726)
1726

>  <Formula> (1,726)
C7H18NO7P

>  <MolWeight> (1,726)
259.194081

>  <Cat> (1,726)
S4385

>  <Name> (1,726)
fosfomycin tromethamine

>  <Synonyms> (1,726)
Phosphomycin Tromethamine, Phosphonomycin Tromethamine 

>  <Target> (1,726)
Others

>  <Form> (1,726)
tromethamine

>  <CAS> (1,726)
78964-85-9

>  <URL> (1,726)
http://www.selleckchem.com/products/fosfomycin-tromethamine.html

$$$$
glafenine hydrochloride.cdx
csChFnd80/10092410252D

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    9.5661    9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7887    8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    4.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8505    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0525    4.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339    6.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  2  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,727)
1727

>  <Formula> (1,727)
C19H18Cl2N2O4

>  <MolWeight> (1,727)
409.26322

>  <Cat> (1,727)
S4362

>  <Name> (1,727)
glafenine hydrochloride

>  <Synonyms> (1,727)
N/A

>  <Target> (1,727)
Others

>  <Form> (1,727)
hydrochloride

>  <CAS> (1,727)
65513-72-6

>  <URL> (1,727)
http://www.selleckchem.com/products/glafenine-hcl.html

$$$$
IMipraMine hydrochloride.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.4322    5.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    3.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    3.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5268    6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,728)
1728

>  <Formula> (1,728)
C19H25ClN2

>  <MolWeight> (1,728)
316.8682

>  <Cat> (1,728)
S4377

>  <Name> (1,728)
IMipraMine hydrochloride

>  <Synonyms> (1,728)
Melipramine HCl

>  <Target> (1,728)
Others

>  <Form> (1,728)
hydrochloride

>  <CAS> (1,728)
113-52-0

>  <URL> (1,728)
http://www.selleckchem.com/products/imipramine-hcl.html

$$$$
isoetharine mesylate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,729)
1729

>  <Formula> (1,729)
C14H25NO6S

>  <MolWeight> (1,729)
335.4164

>  <Cat> (1,729)
S4330

>  <Name> (1,729)
isoetharine mesylate

>  <Synonyms> (1,729)
N/A

>  <Target> (1,729)
Others

>  <Form> (1,729)
mesylate

>  <CAS> (1,729)
7279-75-6

>  <URL> (1,729)
http://www.selleckchem.com/products/isoetharine-mesylate.html

$$$$
mepenzolate bromide.cdx
csChFnd80/10092410252D

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    8.5443    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4507    1.5312    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,730)
1730

>  <Formula> (1,730)
C21H26BrNO3

>  <MolWeight> (1,730)
420.34004

>  <Cat> (1,730)
S4375

>  <Name> (1,730)
mepenzolate bromide

>  <Synonyms> (1,730)
N/A

>  <Target> (1,730)
Others

>  <Form> (1,730)
bromide

>  <CAS> (1,730)
76-90-4

>  <URL> (1,730)
http://www.selleckchem.com/products/mepenzolate-bromide.html

$$$$
mesoridazine besylate.cdx
csChFnd80/10092410252D

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 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,731)
1731

>  <Formula> (1,731)
C27H32N2O4S3

>  <MolWeight> (1,731)
544.74898

>  <Cat> (1,731)
S4334

>  <Name> (1,731)
mesoridazine besylate

>  <Synonyms> (1,731)
N/A

>  <Target> (1,731)
Others

>  <Form> (1,731)
besylate

>  <CAS> (1,731)
32672-69-8

>  <URL> (1,731)
http://www.selleckchem.com/products/mesoridazine-besylate.html

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/10092410252D

 35 34  0  0  0  0  0  0  0  0999 V2000
    1.2712   10.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    9.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7056    9.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960   10.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   11.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    8.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    8.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2520   13.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   13.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   12.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   13.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
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 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,732)
1732

>  <Formula> (1,732)
C22H36N2O10S

>  <MolWeight> (1,732)
520.59364

>  <Cat> (1,732)
S4335

>  <Name> (1,732)
metaproterenol sulfate

>  <Synonyms> (1,732)
Orciprenaline Sulfate

>  <Target> (1,732)
Others

>  <Form> (1,732)
sulfate

>  <CAS> (1,732)
5874-97-5

>  <URL> (1,732)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

$$$$
metaraminol bitartrate.cdx
csChFnd80/10092410252D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6458    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
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 14 21  1  6  0  0  0
 15 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,733)
1733

>  <Formula> (1,733)
C13H19NO8

>  <MolWeight> (1,733)
317.29186

>  <Cat> (1,733)
S4336

>  <Name> (1,733)
metaraminol bitartrate

>  <Synonyms> (1,733)
Metaradrine Bitartrate

>  <Target> (1,733)
Others

>  <Form> (1,733)
bitartrate

>  <CAS> (1,733)
33402-03-8

>  <URL> (1,733)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

$$$$
meticrane.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,734)
1734

>  <Formula> (1,734)
C10H13NO4S2

>  <MolWeight> (1,734)
275.34452

>  <Cat> (1,734)
S4339

>  <Name> (1,734)
meticrane

>  <Synonyms> (1,734)
N/A

>  <Target> (1,734)
Others

>  <Form> (1,734)
Free Base

>  <CAS> (1,734)
1084-65-7

>  <URL> (1,734)
http://www.selleckchem.com/products/meticrane.html

$$$$
Misoprostol.cdx
csChFnd80/10092410252D

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C22H38O5

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>  <Name> (1,735)
Misoprostol

>  <Synonyms> (1,735)
N/A

>  <Target> (1,735)
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>  <Form> (1,735)
Free Base

>  <CAS> (1,735)
59122-46-2

>  <URL> (1,735)
http://www.selleckchem.com/products/misoprostol.html

$$$$
untitled.cdx
csChFnd80/10092410252D

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1736

>  <Formula> (1,736)
C26H41NO10

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S4402

>  <Name> (1,736)
oxelaidin citrate

>  <Synonyms> (1,736)
N/A

>  <Target> (1,736)
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citrate

>  <CAS> (1,736)
52432-72-1

>  <URL> (1,736)
http://www.selleckchem.com/products/oxeladin-citrate.html

$$$$
pasiniazid.cdx
csChFnd80/10092410252D

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1737

>  <Formula> (1,737)
C13H14N4O4

>  <MolWeight> (1,737)
290.27466

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S4404

>  <Name> (1,737)
pasiniazid

>  <Synonyms> (1,737)
N/A

>  <Target> (1,737)
Others

>  <Form> (1,737)
Isonicotinic 

>  <CAS> (1,737)
2066-89-9

>  <URL> (1,737)
http://www.selleckchem.com/products/pasiniazid.html

$$$$
pentoxifylline.cdx
csChFnd80/10092410252D

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>  <Formula> (1,738)
C13H18N4O3

>  <MolWeight> (1,738)
278.30702

>  <Cat> (1,738)
S4345

>  <Name> (1,738)
pentoxifylline

>  <Synonyms> (1,738)
N/A

>  <Target> (1,738)
Others

>  <Form> (1,738)
Free Base

>  <CAS> (1,738)
1677687

>  <URL> (1,738)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
phthalylsulfacetamide.cdx
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M  END
>  <Mol_ID> (1,739)
1739

>  <Formula> (1,739)
C16H14N2O6S

>  <MolWeight> (1,739)
362.35716

>  <Cat> (1,739)
S4365

>  <Name> (1,739)
phthalylsulfacetamide

>  <Synonyms> (1,739)
N/A

>  <Target> (1,739)
Others

>  <Form> (1,739)
Free Base

>  <CAS> (1,739)
131-69-1

>  <URL> (1,739)
http://www.selleckchem.com/products/phthalylsulfacetamide.html

$$$$
pimozide.cdx
csChFnd80/10092410252D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,740)
1740

>  <Formula> (1,740)
C28H29F2N3O

>  <MolWeight> (1,740)
461.5461664

>  <Cat> (1,740)
S4358

>  <Name> (1,740)
pimozide

>  <Synonyms> (1,740)
N/A

>  <Target> (1,740)
Others

>  <Form> (1,740)
Free Base

>  <CAS> (1,740)
2062-78-4

>  <URL> (1,740)
http://www.selleckchem.com/products/pimozide.html

$$$$
proadifen hydrochloride .cdx
csChFnd80/10092410252D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.6871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,741)
1741

>  <Formula> (1,741)
C23H32ClNO2

>  <MolWeight> (1,741)
389.95868

>  <Cat> (1,741)
S4381

>  <Name> (1,741)
proadifen hydrochloride

>  <Synonyms> (1,741)
SKF 525-A HCl

>  <Target> (1,741)
Others

>  <Form> (1,741)
hydrochloride

>  <CAS> (1,741)
62-68-0

>  <URL> (1,741)
http://www.selleckchem.com/products/proadifen-hcl.html

$$$$
procyclidine hydrochloride.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 21 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,742)
1742

>  <Formula> (1,742)
C19H30ClNO

>  <MolWeight> (1,742)
323.9006

>  <Cat> (1,742)
S4349

>  <Name> (1,742)
procyclidine hydrochloride

>  <Synonyms> (1,742)
N/A

>  <Target> (1,742)
Others

>  <Form> (1,742)
hydrochloride

>  <CAS> (1,742)
1508-76-5

>  <URL> (1,742)
http://www.selleckchem.com/products/procyclidine-hcl.html

$$$$
ractopamine hydrochloride.cdx
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,743)
1743

>  <Formula> (1,743)
C18H24ClNO3

>  <MolWeight> (1,743)
337.84106

>  <Cat> (1,743)
S4351

>  <Name> (1,743)
ractopamine hydrochloride

>  <Synonyms> (1,743)
N/A

>  <Target> (1,743)
Others

>  <Form> (1,743)
hydrochloride

>  <CAS> (1,743)
90274-24-1

>  <URL> (1,743)
http://www.selleckchem.com/products/ractopamine-hcl.html

$$$$
tacrine hydrochlorid.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.2758    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,744)
1744

>  <Formula> (1,744)
C13H15ClN2

>  <MolWeight> (1,744)
234.7246

>  <Cat> (1,744)
S4357

>  <Name> (1,744)
tacrine hydrochlorid

>  <Synonyms> (1,744)
N/A

>  <Target> (1,744)
Others

>  <Form> (1,744)
hydrochlorid

>  <CAS> (1,744)
1684-40-8

>  <URL> (1,744)
http://www.selleckchem.com/products/tacrine-hcl.html

$$$$
terfenadine.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,745)
1745

>  <Formula> (1,745)
C32H41NO2

>  <MolWeight> (1,745)
471.67344

>  <Cat> (1,745)
S4353

>  <Name> (1,745)
terfenadine

>  <Synonyms> (1,745)
N/A

>  <Target> (1,745)
Others

>  <Form> (1,745)
Free Base

>  <CAS> (1,745)
50679-08-8

>  <URL> (1,745)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,746)
1746

>  <Formula> (1,746)
C21H27ClN2S2

>  <MolWeight> (1,746)
407.03548

>  <Cat> (1,746)
S5563

>  <Name> (1,746)
Thioridazine hydrochloride

>  <Synonyms> (1,746)
Aldazine, Mellaril

>  <Target> (1,746)
Others

>  <Form> (1,746)
hydrochloride 

>  <CAS> (1,746)
130-61-0

>  <URL> (1,746)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
tolmetin sodium.cdx
csChFnd80/10092410252D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.1910    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,747)
1747

>  <Formula> (1,747)
C15H18NNaO5

>  <MolWeight> (1,747)
315.29689

>  <Cat> (1,747)
S4360

>  <Name> (1,747)
tolmetin sodium

>  <Synonyms> (1,747)
N/A

>  <Target> (1,747)
Others

>  <Form> (1,747)
sodium

>  <CAS> (1,747)
64490-92-2

>  <URL> (1,747)
http://www.selleckchem.com/products/tolmetin-sodium.html

$$$$
Ebastine.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,748)
1748

>  <Formula> (1,748)
C32H39NO2

>  <MolWeight> (1,748)
469.65756

>  <Cat> (1,748)
S4262

>  <Name> (1,748)
Ebastine

>  <Synonyms> (1,748)
N/A

>  <Target> (1,748)
Others

>  <Form> (1,748)
Free Base

>  <CAS> (1,748)
90729-43-4

>  <URL> (1,748)
http://www.selleckchem.com/products/ebastine.html

$$$$
BMS-833923 (XL139).cdx
csChFnd80/10092410252D

 36 40  0  0  0  0  0  0  0  0999 V2000
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XL139

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Hedgehog/Smoothened

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Free Base

>  <CAS> (1,749)
1059734-66-5

>  <URL> (1,749)
http://www.selleckchem.com/products/bms-833923.html

$$$$
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>  <Formula> (1,750)
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>  <Name> (1,750)
Tazemetostat (EPZ-6438)

>  <Synonyms> (1,750)
E7438

>  <Target> (1,750)
Histone Methyltransferase

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1403254-99-8

>  <URL> (1,750)
http://www.selleckchem.com/products/epz-6438.html

$$$$
RVX-208(RVX-000222).cdx
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RVX-000222

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Epigenetic Reader Domain

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1044870-39-4

>  <URL> (1,751)
http://www.selleckchem.com/products/rvx-208.html

$$$$
trimipramine maleate.cdx
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521-78-8

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BTK

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Free Base

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1202757-89-8

>  <URL> (1,753)
http://www.selleckchem.com/products/avl-292.html

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csChFnd80/10092410252D

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JAK

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Free Base

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937272-79-2

>  <URL> (1,754)
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Raf

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284461-73-0

>  <URL> (1,755)
http://www.selleckchem.com/products/sorafenib.html

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KPT-330.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,756)
1756

>  <Formula> (1,756)
C17H11F6N7O

>  <MolWeight> (1,756)
443.3059592

>  <Cat> (1,756)
S7252

>  <Name> (1,756)
Selinexor (KPT-330)

>  <Synonyms> (1,756)
N/A

>  <Target> (1,756)
CRM1

>  <Form> (1,756)
Free Base

>  <CAS> (1,756)
1393477-72-9

>  <URL> (1,756)
http://www.selleckchem.com/products/kpt-330.html

$$$$
LGK-974.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,757)
1757

>  <Formula> (1,757)
C23H20N6O

>  <MolWeight> (1,757)
396.4445

>  <Cat> (1,757)
S7143

>  <Name> (1,757)
LGK-974

>  <Synonyms> (1,757)
N/A

>  <Target> (1,757)
Wnt/beta-catenin

>  <Form> (1,757)
Free Base

>  <CAS> (1,757)
1243244-14-5

>  <URL> (1,757)
http://www.selleckchem.com/products/lgk-974.html

$$$$
guanethidine sulfate.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,758)
1758

>  <Formula> (1,758)
C20H46N8O4S

>  <MolWeight> (1,758)
494.69544

>  <Cat> (1,758)
S4328

>  <Name> (1,758)
guanethidine sulfate

>  <Synonyms> (1,758)
N/A

>  <Target> (1,758)
Others

>  <Form> (1,758)
sulfate

>  <CAS> (1,758)
21952

>  <URL> (1,758)
http://www.selleckchem.com/products/guanethidine-sulfate.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,759)
1759

>  <Formula> (1,759)
C9H16ClNO2

>  <MolWeight> (1,759)
205.68184

>  <Cat> (1,759)
S4376

>  <Name> (1,759)
Aceclidine HCl

>  <Synonyms> (1,759)
N/A

>  <Target> (1,759)
Others

>  <Form> (1,759)
hydrochloride

>  <CAS> (1,759)
6109-70-2

>  <URL> (1,759)
http://www.selleckchem.com/products/aceclidine-hcl.html

$$$$
LEE011-2.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,760)
1760

>  <Formula> (1,760)
C23H30N8O

>  <MolWeight> (1,760)
434.5373

>  <Cat> (1,760)
S7440

>  <Name> (1,760)
Ribociclib (LEE011)

>  <Synonyms> (1,760)
N/A

>  <Target> (1,760)
CDK

>  <Form> (1,760)
Free Base

>  <CAS> (1,760)
1211441-98-3

>  <URL> (1,760)
http://www.selleckchem.com/products/lee011.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/10092410252D

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DNA/RNA Synthesis

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236392-56-6

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http://www.selleckchem.com/products/triapine.html

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BET

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202590-98-5

>  <URL> (1,762)
http://www.selleckchem.com/products/otx015.html

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GS-9973.cdx
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1229208-44-9

>  <URL> (1,763)
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$$$$
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1421373-65-0

>  <URL> (1,764)
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$$$$
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>  <Formula> (1,765)
C43H69NO12

>  <MolWeight> (1,765)
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>  <Cat> (1,765)
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>  <Name> (1,765)
Ascomycin (FK520)

>  <Synonyms> (1,765)
FR 900520, Immunomycin

>  <Target> (1,765)
Antifection

>  <Form> (1,765)
Free Base

>  <CAS> (1,765)
104987-12-4

>  <URL> (1,765)
http://www.selleckchem.com/products/ascomycin-fk520.html

$$$$
AZD9668.cdx
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>  <Mol_ID> (1,766)
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>  <Formula> (1,766)
C24H20F3N5O4S

>  <MolWeight> (1,766)
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>  <Cat> (1,766)
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>  <Name> (1,766)
Alvelestat (AZD9668£©

>  <Synonyms> (1,766)
N/A

>  <Target> (1,766)
Serine Protease

>  <Form> (1,766)
Free Base

>  <CAS> (1,766)
848141-11-7

>  <URL> (1,766)
http://www.selleckchem.com/products/avelestat-azd9668.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,767)
1767

>  <Formula> (1,767)
C22H31Cl2N7O5

>  <MolWeight> (1,767)
544.43144

>  <Cat> (1,767)
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>  <Name> (1,767)
Puromycin 2HCl

>  <Synonyms> (1,767)
N/A

>  <Target> (1,767)
Antifection

>  <Form> (1,767)
Dihydrochloride

>  <CAS> (1,767)
58-58-2

>  <URL> (1,767)
http://www.selleckchem.com/products/Puromycin-2HCl.html

$$$$
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   12.1909    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8823    3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1577    1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8723    2.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1,768)
1768

>  <Formula> (1,768)
C18H18N4O3S2

>  <MolWeight> (1,768)
402.49052

>  <Cat> (1,768)
S7546

>  <Name> (1,768)
Pritelivir (BAY 57-1293)

>  <Synonyms> (1,768)
N/A

>  <Target> (1,768)
DNA/RNA Synthesis

>  <Form> (1,768)
Free Base

>  <CAS> (1,768)
348086-71-5

>  <URL> (1,768)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    1.9712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    2.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921    2.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    3.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
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 11  8  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,769)
1769

>  <Formula> (1,769)
C10H19N2O5P

>  <MolWeight> (1,769)
278.242021

>  <Cat> (1,769)
S7548

>  <Name> (1,769)
Rilmenidine Phosphate

>  <Synonyms> (1,769)
N/A

>  <Target> (1,769)
Others

>  <Form> (1,769)
Phosphate

>  <CAS> (1,769)
85409-38-7

>  <URL> (1,769)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

$$$$
Micafungin sodium.cdx
csChFnd80/10092410252D

 90 96  0  0  0  0  0  0  0  0999 V2000
   12.4766   14.7081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5951   13.8652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1898   14.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8840   14.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4242   12.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422   11.6329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8310   12.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3713   10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6475   16.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853   13.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0195   12.7070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9472   13.6334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7639   12.9166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0715   11.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4628   11.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6066   14.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181   15.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   13.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1800   10.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1048    9.1651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.1002    3.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094    2.9552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2952    2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804    4.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040    1.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040    4.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   11.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    9.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2377   11.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4086   13.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6974   13.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8153   12.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6444   11.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,770)
1770

>  <Formula> (1,770)
C56H70N9NaO23S

>  <MolWeight> (1,770)
1292.25627

>  <Cat> (1,770)
S4287

>  <Name> (1,770)
Micafungin Sodium

>  <Synonyms> (1,770)
FK463 Sodium

>  <Target> (1,770)
Antifection

>  <Form> (1,770)
Sodium Salt

>  <CAS> (1,770)
208538-73-2

>  <URL> (1,770)
http://www.selleckchem.com/products/micafungin-sodium.html

$$$$
Zotarolimus.cdx
csChFnd80/10092410252D

 70 74  0  0  0  0  0  0  0  0999 V2000
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   10.1410    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5658    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7783    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9907    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4415    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5037    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2031    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9907    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5031    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.1508    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7156    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907    6.8124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5031    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658    9.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6534    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658   11.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4410    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2912    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2912    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2912    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2912    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   10.2057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0655   11.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   12.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4282   13.7057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282   12.3057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6406   11.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   11.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368   13.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   11.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  6  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  1  0  0  0
  8 19  1  6  0  0  0
  9 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  6  0  0  0
 27 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 37 39  1  0  0  0  0
 17 40  2  0  0  0  0
 17 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 43  1  0  0  0  0
 44 49  1  0  0  0  0
 37 50  2  0  0  0  0
 39 51  1  0  0  0  0
 49 52  1  0  0  0  0
 51 52  1  6  0  0  0
 49 53  2  0  0  0  0
 44 54  1  6  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
 57 56  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 57  1  0  0  0  0
 61 63  1  1  0  0  0
 60 65  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 65  1  0  0  0  0
 55 70  1  6  0  0  0
 19 20  1  0  0  0  0
 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,771)
1771

>  <Formula> (1,771)
C52H79N5O12

>  <MolWeight> (1,771)
966.20996

>  <Cat> (1,771)
S7091

>  <Name> (1,771)
Zotarolimus (ABT-578)

>  <Synonyms> (1,771)
N/A

>  <Target> (1,771)
mTOR

>  <Form> (1,771)
Free Base

>  <CAS> (1,771)
221877-54-9

>  <URL> (1,771)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
Amifostine .cdx
csChFnd80/10092410252D

 15 11  0  0  0  0  0  0  0  0999 V2000
    9.7763    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1065    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0779    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4367    1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4082    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384    3.0207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0972    2.6835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4344    4.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7599    1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4559    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,772)
1772

>  <Formula> (1,772)
C5H21N2O6PS

>  <MolWeight> (1,772)
268.268801

>  <Cat> (1,772)
S4298

>  <Name> (1,772)
Amifostine

>  <Synonyms> (1,772)
N/A

>  <Target> (1,772)
Others

>  <Form> (1,772)
Trihydrate

>  <CAS> (1,772)
112901-68-5

>  <URL> (1,772)
http://www.selleckchem.com/products/amifostine.html

$$$$
Biapenem.cdx
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.1544    0.4326    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1544    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    1.1326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0922    3.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4088    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 10 16  1  0  0  0  0
 10 14  1  0  0  0  0
 16 17  2  0  0  0  0
 13 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 15 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 11 22  1  0  0  0  0
  9 12  1  0  0  0  0
  7  9  1  0  0  0  0
 14 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,773)
1773

>  <Formula> (1,773)
C15H18N4O4S

>  <MolWeight> (1,773)
350.39282

>  <Cat> (1,773)
S1370

>  <Name> (1,773)
Biapenem

>  <Synonyms> (1,773)
L-627, LJC10627

>  <Target> (1,773)
Antifection

>  <Form> (1,773)
Free Base

>  <CAS> (1,773)
120410-24-4

>  <URL> (1,773)
http://www.selleckchem.com/products/Biapenem.html

$$$$
Caspofungin acetate.cdx
csChFnd80/10092410252D

 90 91  0  0  0  0  0  0  0  0999 V2000
    1.2082   14.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8332   12.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   13.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   12.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0457   11.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   11.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   12.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3790   14.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   11.8271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0163   12.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0163   13.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   14.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   11.8271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4412   12.5271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4412   13.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6536   11.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8661   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6536   14.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   14.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   15.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   16.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412   15.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0743   14.6247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2957   13.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661   15.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3541   16.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7541   16.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0743   11.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   10.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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C56H96N10O19

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1213.41704

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>  <Name> (1,774)
Caspofungin Acetate

>  <Synonyms> (1,774)
N/A

>  <Target> (1,774)
Antifection

>  <Form> (1,774)
diacetate

>  <CAS> (1,774)
179463-17-3

>  <URL> (1,774)
http://www.selleckchem.com/products/caspofungin-acetate.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/10092410252D

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>  <Formula> (1,775)
C23H27FN4O3

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426.4838832

>  <Cat> (1,775)
S1724

>  <Name> (1,775)
Paliperidone

>  <Synonyms> (1,775)
N/A

>  <Target> (1,775)
Dopamine Receptor

>  <Form> (1,775)
Free Base

>  <CAS> (1,775)
144598-75-4

>  <URL> (1,775)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
Teicoplanin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,776)
1776

>  <Formula> (1,776)
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>  <Cat> (1,776)
S1399

>  <Name> (1,776)
Teicoplanin

>  <Synonyms> (1,776)
Teichomycin

>  <Target> (1,776)
Antifection

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Free Base

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61036-62-2

>  <URL> (1,776)
http://www.selleckchem.com/products/Teicoplanin.html

$$$$
NMS-P937.cdx
csChFnd80/10092410252D

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PLK

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Free Base

>  <CAS> (1,777)
1034616-18-6

>  <URL> (1,777)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

$$$$
Lomitapide.cdx
csChFnd80/10092410252D

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1778

>  <Formula> (1,778)
C39H37F6N3O2

>  <MolWeight> (1,778)
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Lomitapide

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N/A

>  <Target> (1,778)
Others

>  <Form> (1,778)
Free Base

>  <CAS> (1,778)
182431-12-5

>  <URL> (1,778)
http://www.selleckchem.com/products/lomitapide.html

$$$$
filgotinib.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,779)
1779

>  <Formula> (1,779)
C21H23N5O3S

>  <MolWeight> (1,779)
425.50402

>  <Cat> (1,779)
S7605

>  <Name> (1,779)
Filgotinib£¨GLPG0643)

>  <Synonyms> (1,779)
N/A

>  <Target> (1,779)
JAK

>  <Form> (1,779)
Free Base

>  <CAS> (1,779)
1206161-97-8

>  <URL> (1,779)
http://www.selleckchem.com/products/filgotinib.html

$$$$
Erythromycin cyclocarbonate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,780)
1780

>  <Formula> (1,780)
C38H65NO14

>  <MolWeight> (1,780)
759.921

>  <Cat> (1,780)
S7550

>  <Name> (1,780)
Erythromycin Cyclocarbonate

>  <Synonyms> (1,780)
N/A

>  <Target> (1,780)
Antifection

>  <Form> (1,780)
Free Base

>  <CAS> (1,780)
55224-05-0

>  <URL> (1,780)
http://www.selleckchem.com/products/erythromycin-cyclocarbonate.html

$$$$
LCL161.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,781)
1781

>  <Formula> (1,781)
C26H33FN4O3S

>  <MolWeight> (1,781)
500.6286232

>  <Cat> (1,781)
S7009

>  <Name> (1,781)
LCL161

>  <Synonyms> (1,781)
N/A

>  <Target> (1,781)
IAP

>  <Form> (1,781)
Free Base

>  <CAS> (1,781)
1005342-46-0

>  <URL> (1,781)
http://www.selleckchem.com/products/lcl161.html

$$$$
Abscisic acid.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,782)
1782

>  <Formula> (1,782)
C15H20O4

>  <MolWeight> (1,782)
264.3169

>  <Cat> (1,782)
S7594

>  <Name> (1,782)
Abscisic Acid (Dormin)

>  <Synonyms> (1,782)
Abscisin II

>  <Target> (1,782)
Others

>  <Form> (1,782)
Free Base

>  <CAS> (1,782)
21293-29-8

>  <URL> (1,782)
http://www.selleckchem.com/products/abscisic-acid-dormin.html

$$$$
LY2874455.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,783)
1783

>  <Formula> (1,783)
C21H19Cl2N5O2

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FGFR

>  <Form> (1,783)
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>  <CAS> (1,783)
1254473-64-7

>  <URL> (1,783)
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$$$$
EW-7197.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,784)
1784

>  <Formula> (1,784)
C22H18FN7

>  <MolWeight> (1,784)
399.4236232

>  <Cat> (1,784)
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>  <Name> (1,784)
EW-7197

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
TGF-beta/Smad

>  <Form> (1,784)
Free Base

>  <CAS> (1,784)
1352608-82-2

>  <URL> (1,784)
http://www.selleckchem.com/products/ew-7197.html

$$$$
Heparin sodium.cdx
csChFnd80/10092410252D

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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (1,785)
1785

>  <Formula> (1,785)
C33H47N3O39R4S6-8

>  <MolWeight> (1,785)
1302.11298

>  <Cat> (1,785)
S1346

>  <Name> (1,785)
Heparin sodium

>  <Synonyms> (1,785)
N/A

>  <Target> (1,785)
Others

>  <Form> (1,785)
Sodium salt

>  <CAS> (1,785)
2608411

>  <URL> (1,785)
http://www.selleckchem.com/products/Heparin-sodium.html

$$$$
Clopidol.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,786)
1786

>  <Formula> (1,786)
C7H7Cl2NO

>  <MolWeight> (1,786)
192.04258

>  <Cat> (1,786)
S4142

>  <Name> (1,786)
Clopidol

>  <Synonyms> (1,786)
N/A

>  <Target> (1,786)
Antifection

>  <Form> (1,786)
Free Base

>  <CAS> (1,786)
2971-90-6

>  <URL> (1,786)
http://www.selleckchem.com/products/clopidol.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/10092410252D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   12.1244    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,787)
1787

>  <Formula> (1,787)
C20H28ClN7O3S

>  <MolWeight> (1,787)
481.99942

>  <Cat> (1,787)
S7634

>  <Name> (1,787)
Cerdulatinib (PRT062070, PRT2070)

>  <Synonyms> (1,787)
N/A

>  <Target> (1,787)
JAK

>  <Form> (1,787)
Hydrochloride

>  <CAS> (1,787)
1369761-01-2

>  <URL> (1,787)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
Obeticholic acid.cdx
csChFnd80/10092410252D

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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,788)
1788

>  <Formula> (1,788)
C26H44O4

>  <MolWeight> (1,788)
420.62516

>  <Cat> (1,788)
S7660

>  <Name> (1,788)
Obeticholic Acid

>  <Synonyms> (1,788)
INT-747, 6-ECDCA

>  <Target> (1,788)
FXR

>  <Form> (1,788)
Free Base

>  <CAS> (1,788)
459789-99-2

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/10092410252D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,789)
1789

>  <Formula> (1,789)
C18H28ClN3O5S

>  <MolWeight> (1,789)
433.95002

>  <Cat> (1,789)
S4430

>  <Name> (1,789)
Hydroxychloroquine Sulfate

>  <Synonyms> (1,789)
N/A

>  <Target> (1,789)
Autophagy

>  <Form> (1,789)
Sulfate

>  <CAS> (1,789)
747-36-4

>  <URL> (1,789)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
3469-LCZ696.cdx
csChFnd80/10092410252D

 66 65  0  0  0  0  0  0  0  0999 V2000
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A   66
5/2H2O
M  END
>  <Mol_ID> (1,790)
1790

>  <Formula> (1,790)
C48H58N6Na3O8R+3

>  <MolWeight> (1,790)
915.97883

>  <Cat> (1,790)
S7678

>  <Name> (1,790)
LCZ696

>  <Synonyms> (1,790)
N/A

>  <Target> (1,790)
RAAS

>  <Form> (1,790)
Sodium salt hydrate

>  <CAS> (1,790)
936623-90-4

>  <URL> (1,790)
http://www.selleckchem.com/products/lcz696.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,791)
1791

>  <Formula> (1,791)
C49H54F2N8O6

>  <MolWeight> (1,791)
888.9998664

>  <Cat> (1,791)
S7579

>  <Name> (1,791)
Ledipasvir (GS5885)

>  <Synonyms> (1,791)
N/A

>  <Target> (1,791)
HCV Protease

>  <Form> (1,791)
Free Base

>  <CAS> (1,791)
1256388-51-8

>  <URL> (1,791)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
Lomitapide mesylate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,792)
1792

>  <Formula> (1,792)
C40H41F6N3O5S

>  <MolWeight> (1,792)
789.8260592

>  <Cat> (1,792)
S7633

>  <Name> (1,792)
Lomitapide Mesylate

>  <Synonyms> (1,792)
N/A

>  <Target> (1,792)
Others

>  <Form> (1,792)
Mesylate

>  <CAS> (1,792)
202914-84-9

>  <URL> (1,792)
http://www.selleckchem.com/products/lomitapide-mesylate.html

$$$$
Isepamicin sulfate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,793)
1793

>  <Formula> (1,793)
C22H45N5O16S

>  <MolWeight> (1,793)
667.6816

>  <Cat> (1,793)
S4271

>  <Name> (1,793)
Isepamicin Sulphate

>  <Synonyms> (1,793)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (1,793)
Antifection

>  <Form> (1,793)
Sulphate

>  <CAS> (1,793)
67814-76-0

>  <URL> (1,793)
http://www.selleckchem.com/products/isepamicin-sulphate.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/10092410252D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    8.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,794)
1794

>  <Formula> (1,794)
C22H22O8

>  <MolWeight> (1,794)
414.40528

>  <Cat> (1,794)
S7668

>  <Name> (1,794)
Picropodophyllin (PPP)

>  <Synonyms> (1,794)
AXL1717

>  <Target> (1,794)
IGF-1R

>  <Form> (1,794)
Free Base

>  <CAS> (1,794)
477-47-4

>  <URL> (1,794)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
Defactinib.cdx
csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,795)
1795

>  <Formula> (1,795)
C20H21F3N8O3S

>  <MolWeight> (1,795)
510.4927496

>  <Cat> (1,795)
S7654

>  <Name> (1,795)
Defactinib (VS-6063, PF-04554878)

>  <Synonyms> (1,795)
VS-6063, PF-04554878

>  <Target> (1,795)
FAK

>  <Form> (1,795)
Free Base

>  <CAS> (1,795)
1073154-85-4

>  <URL> (1,795)
http://www.selleckchem.com/products/defactinib.html

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
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910462-43-0

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1230487-00-9

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http://www.selleckchem.com/products/baf312-siponimod.html

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>  <Mol_ID> (1,804)
1804

>  <Formula> (1,804)
C43H59NO17

>  <MolWeight> (1,804)
861.92506

>  <Cat> (1,804)
S7787

>  <Name> (1,804)
Docetaxel Trihydrate

>  <Synonyms> (1,804)
RP56976 (NSC 628503) Trihydrate

>  <Target> (1,804)
Microtubule Associated

>  <Form> (1,804)
Trihydrate

>  <CAS> (1,804)
148408-66-6

>  <URL> (1,804)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,805)
1805

>  <Formula> (1,805)
C20H19N5Na2O6R

>  <MolWeight> (1,805)
471.3743

>  <Cat> (1,805)
S7785

>  <Name> (1,805)
Pemetrexed Disodium Hydrate

>  <Synonyms> (1,805)
LY-231514 Disodium Hydrate

>  <Target> (1,805)
DHFR

>  <Form> (1,805)
Disodium Hydrate

>  <CAS> (1,805)
357166-30-4

>  <URL> (1,805)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
LM-3573.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,806)
1806

>  <Formula> (1,806)
C22H28ClN7O3S

>  <MolWeight> (1,806)
506.02082

>  <Cat> (1,806)
S7782

>  <Name> (1,806)
Dasatinib Monohydrate

>  <Synonyms> (1,806)
BMS-354825 Monohydrate

>  <Target> (1,806)
Src

>  <Form> (1,806)
Monohydrate

>  <CAS> (1,806)
863127-77-9

>  <URL> (1,806)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/10092410252D

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 12 13  1  0  0  0  0
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 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  2  0  0  0  0
 25 12  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,807)
1807

>  <Formula> (1,807)
C22H27FN4O2

>  <MolWeight> (1,807)
398.4737832

>  <Cat> (1,807)
S7781

>  <Name> (1,807)
Sunitinib

>  <Synonyms> (1,807)
SU11248

>  <Target> (1,807)
PDGFR

>  <Form> (1,807)
Free Base

>  <CAS> (1,807)
557795-19-4

>  <URL> (1,807)
http://www.selleckchem.com/products/sunitinib.html

$$$$
Erlotinib free Base.cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,808)
1808

>  <Formula> (1,808)
C22H23N3O4

>  <MolWeight> (1,808)
393.43572

>  <Cat> (1,808)
S7786

>  <Name> (1,808)
Erlotinib

>  <Synonyms> (1,808)
CP358774, NSC 718781

>  <Target> (1,808)
EGFR

>  <Form> (1,808)
Free Base

>  <CAS> (1,808)
183321-74-6

>  <URL> (1,808)
http://www.selleckchem.com/products/erlotinib.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/10092410252D

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    5.7084    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1373    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,809)
1809

>  <Formula> (1,809)
C24H30ClN7O2

>  <MolWeight> (1,809)
483.9937

>  <Cat> (1,809)
S1116

>  <Name> (1,809)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (1,809)
N/A

>  <Target> (1,809)
CDK

>  <Form> (1,809)
Hydrochloride

>  <CAS> (1,809)
827022-32-2, 571190-30-2 (free base)

>  <URL> (1,809)
http://www.selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/10092410252D

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 31 33  1  0  0  0  0
  9 11  2  0  0  0  0
 13 18  2  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,810)
1810

>  <Formula> (1,810)
C26H35N7O6S

>  <MolWeight> (1,810)
573.6644

>  <Cat> (1,810)
S1579

>  <Name> (1,810)
PD 0332991 (Palbociclib) Isethionate

>  <Synonyms> (1,810)
N/A

>  <Target> (1,810)
CDK

>  <Form> (1,810)
Isethionate

>  <CAS> (1,810)
827022-33-3, 571190-30-2(free base)

>  <URL> (1,810)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
S-crizotinib.cdx
csChFnd80/10092410252D

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  2  3  1  0  0  0  0
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 29 24  1  0  0  0  0
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 19  1  1  0  0  0  0
M  END
>  <Mol_ID> (1,811)
1811

>  <Formula> (1,811)
C21H22Cl2FN5O

>  <MolWeight> (1,811)
450.3366832

>  <Cat> (1,811)
S7505

>  <Name> (1,811)
(S)-crizotinib

>  <Synonyms> (1,811)
N/A

>  <Target> (1,811)
MTH1

>  <Form> (1,811)
Free Base

>  <CAS> (1,811)
1374356-45-2

>  <URL> (1,811)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
Combretastatin A4.cdx
csChFnd80/10092410252D

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 14  9  1  0  0  0  0
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  1 21  1  0  0  0  0
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 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,812)
1812

>  <Formula> (1,812)
C18H20O5

>  <MolWeight> (1,812)
316.3484

>  <Cat> (1,812)
S7783

>  <Name> (1,812)
Combretastatin A4

>  <Synonyms> (1,812)
N/A

>  <Target> (1,812)
Microtubule Associated

>  <Form> (1,812)
Free Base

>  <CAS> (1,812)
117048-59-6

>  <URL> (1,812)
http://www.selleckchem.com/products/combretastatin-a4.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,813)
1813

>  <Formula> (1,813)
C32H33ClFN5O11

>  <MolWeight> (1,813)
718.0827232

>  <Cat> (1,813)
S7810

>  <Name> (1,813)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (1,813)
N/A

>  <Target> (1,813)
EGFR

>  <Form> (1,813)
Dimaleate

>  <CAS> (1,813)
850140-73-7

>  <URL> (1,813)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
CB-839.cdx
csChFnd80/10092410252D

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1439399-58-2

>  <URL> (1,814)
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MMP

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Free Base

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154039-60-8

>  <URL> (1,815)
http://www.selleckchem.com/products/marimastat.html

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>  <Formula> (1,816)
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>  <Name> (1,816)
Cyclo (-RGDfK)

>  <Synonyms> (1,816)
N/A

>  <Target> (1,816)
Integrin

>  <Form> (1,816)
Free Base

>  <CAS> (1,816)
161552-03-0

>  <URL> (1,816)
http://www.selleckchem.com/products/cyclo-rgdfk.html

$$$$
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csChFnd80/10092410252D

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A   20
R
A   48
R=
A   49
or
A   50
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M  CFW   2 BOND_GSTEREO 5
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1817

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>  <Name> (1,817)
Gentamicin Sulfate

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>  <Target> (1,817)
Antifection

>  <Form> (1,817)
Sulfate

>  <CAS> (1,817)
1405-41-0

>  <URL> (1,817)
http://www.selleckchem.com/products/gentamicin-sulfate.html

$$$$
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M  END
>  <Mol_ID> (1,818)
1818

>  <Formula> (1,818)
C16H18Cl3N5O2

>  <MolWeight> (1,818)
418.70542

>  <Cat> (1,818)
S7808

>  <Name> (1,818)
AT7519 HCl

>  <Synonyms> (1,818)
N/A

>  <Target> (1,818)
CDK

>  <Form> (1,818)
Hydrochloride

>  <CAS> (1,818)
902135-91-5

>  <URL> (1,818)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
PLX3397.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,819)
1819

>  <Formula> (1,819)
C20H15ClF3N5

>  <MolWeight> (1,819)
417.8148096

>  <Cat> (1,819)
S7818

>  <Name> (1,819)
Pexidartinib (PLX3397)

>  <Synonyms> (1,819)
N/A

>  <Target> (1,819)
CSF-1R

>  <Form> (1,819)
Free Base

>  <CAS> (1,819)
1029044-16-3

>  <URL> (1,819)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,820)
1820

>  <Formula> (1,820)
C21H21F3IN3O2

>  <MolWeight> (1,820)
531.3100196

>  <Cat> (1,820)
S8041

>  <Name> (1,820)
Cobimetinib (GDC-0973, RG7420)

>  <Synonyms> (1,820)
XL518

>  <Target> (1,820)
MEK

>  <Form> (1,820)
Free Base

>  <CAS> (1,820)
934660-93-2

>  <URL> (1,820)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,821)
1821

>  <Formula> (1,821)
C21H22Cl2N4O2

>  <MolWeight> (1,821)
433.33098

>  <Cat> (1,821)
S7854

>  <Name> (1,821)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (1,821)
N/A

>  <Target> (1,821)
ERK

>  <Form> (1,821)
Free Base

>  <CAS> (1,821)
869886-67-9

>  <URL> (1,821)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/10092410252D

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Free Base

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379270-37-8

>  <URL> (1,822)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
Endoxifen HCl.cdx
csChFnd80/10092410252D

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Endoxifen HCl

>  <Synonyms> (1,823)
N/A

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Estrogen/progestogen Receptor

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Hydrochloride

>  <CAS> (1,823)
1032008-74-4

>  <URL> (1,823)
http://www.selleckchem.com/products/endoxifen-hcl.html

$$$$
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csChFnd80/10092410252D

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C29H41F3N8O9

>  <MolWeight> (1,824)
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>  <Cat> (1,824)
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>  <Name> (1,824)
Cilengitide trifluoroacetate

>  <Synonyms> (1,824)
EMD 121974, NSC 707544

>  <Target> (1,824)
Integrin

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Trifluoroacetat

>  <CAS> (1,824)
188968-51-6

>  <URL> (1,824)
http://www.selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

$$$$
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DNA/RNA Synthesis

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Free Base

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259793-96-9

>  <URL> (1,825)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$
BBI608(Napabucasin.cdx
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Sotagliflozin (LX4211)

>  <Synonyms> (1,830)
N/A

>  <Target> (1,830)
SGLT

>  <Form> (1,830)
Free Base

>  <CAS> (1,830)
1018899-04-1

>  <URL> (1,830)
http://www.selleckchem.com/products/sotagliflozin-lx4211.html

$$$$
Vorapaxar (SCH 530348).cdx
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>  <Mol_ID> (1,831)
1831

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C29H33FN2O4

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492.5817232

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S8067

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Vorapaxar (SCH 530348)

>  <Synonyms> (1,831)
SCH 530348, MK-5348

>  <Target> (1,831)
Protease-activated Receptor

>  <Form> (1,831)
Free Base

>  <CAS> (1,831)
618385-01-6

>  <URL> (1,831)
http://www.selleckchem.com/products/vorapaxar.html

$$$$
ORY-1001.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,832)
1832

>  <Formula> (1,832)
C15H24Cl2N2

>  <MolWeight> (1,832)
303.27046

>  <Cat> (1,832)
S7795

>  <Name> (1,832)
ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (1,832)
N/A

>  <Target> (1,832)
Histone Demethylase

>  <Form> (1,832)
Dihydrochloride

>  <CAS> (1,832)
1431326-61-2

>  <URL> (1,832)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
VTX-2337.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,833)
1833

>  <Formula> (1,833)
C28H34N4O2

>  <MolWeight> (1,833)
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>  <Cat> (1,833)
S7161

>  <Name> (1,833)
Motolimod (VTX-2337)

>  <Synonyms> (1,833)
N/A

>  <Target> (1,833)
TLR

>  <Form> (1,833)
Free Base

>  <CAS> (1,833)
926927-61-9

>  <URL> (1,833)
http://www.selleckchem.com/products/motolimod-vtx-2337.html

$$$$
CB-5083.cdx
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M  END
>  <Mol_ID> (1,834)
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CB-5083

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N/A

>  <Target> (1,834)
ATPase

>  <Form> (1,834)
Free Base

>  <CAS> (1,834)
1542705-92-9

>  <URL> (1,834)
http://www.selleckchem.com/products/cb-5083.html

$$$$
Fumagillin.cdx
csChFnd80/10092410252D

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M  END
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1835

>  <Formula> (1,835)
C26H34O7

>  <MolWeight> (1,835)
458.54396

>  <Cat> (1,835)
S7784

>  <Name> (1,835)
Fumagillin

>  <Synonyms> (1,835)
N/A

>  <Target> (1,835)
Others

>  <Form> (1,835)
Free Base

>  <CAS> (1,835)
23110-15-8

>  <URL> (1,835)
http://www.selleckchem.com/products/fumagillin.html

$$$$
Riociguat(BAY 63-2521).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,836)
1836

>  <Formula> (1,836)
C20H19FN8O2

>  <MolWeight> (1,836)
422.4156632

>  <Cat> (1,836)
S8135

>  <Name> (1,836)
Riociguat (BAY 63-2521)

>  <Synonyms> (1,836)
N/A

>  <Target> (1,836)
Others

>  <Form> (1,836)
Free Base

>  <CAS> (1,836)
625115-55-1

>  <URL> (1,836)
http://www.selleckchem.com/products/riociguat-bay-63-2521.html

$$$$
AZD3759.cdx
csChFnd80/10092410252D

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1837

>  <Formula> (1,837)
C22H23ClFN5O3

>  <MolWeight> (1,837)
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>  <Cat> (1,837)
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>  <Name> (1,837)
AZD3759

>  <Synonyms> (1,837)
N/A

>  <Target> (1,837)
EGFR

>  <Form> (1,837)
Free Base

>  <CAS> (1,837)
1626387-80-1

>  <URL> (1,837)
http://www.selleckchem.com/products/azd3759.html

$$$$
Resiquimod.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,838)
1838

>  <Formula> (1,838)
C17H22N4O2

>  <MolWeight> (1,838)
314.38218

>  <Cat> (1,838)
S8133

>  <Name> (1,838)
Resiquimod

>  <Synonyms> (1,838)
R-848

>  <Target> (1,838)
TLR

>  <Form> (1,838)
Free Base

>  <CAS> (1,838)
144875-48-9

>  <URL> (1,838)
http://www.selleckchem.com/products/resiquimod.html

$$$$
Radotinib (IY-5511).cdx
csChFnd80/10092410252D

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>  <Form> (1,839)
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>  <CAS> (1,839)
926037-48-1

>  <URL> (1,839)
http://www.selleckchem.com/products/radotinib.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/10092410252D

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1840

>  <Formula> (1,840)
C13H14N8O2

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>  <Cat> (1,840)
S8138

>  <Name> (1,840)
Molidustat(BAY 85-3934)

>  <Synonyms> (1,840)
N/A

>  <Target> (1,840)
HIF

>  <Form> (1,840)
Free Base

>  <CAS> (1,840)
1154028-82-6

>  <URL> (1,840)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,841)
1841

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C26H24N6O2

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S7936

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N/A

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ROCK

>  <Form> (1,841)
Free Base

>  <CAS> (1,841)
911417-87-3

>  <URL> (1,841)
http://www.selleckchem.com/products/kd025-(slx-2119).html

$$$$
GSK2879552.cdx
csChFnd80/10092410252D

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>  <Formula> (1,842)
C23H30Cl2N2O2

>  <MolWeight> (1,842)
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>  <Cat> (1,842)
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>  <Name> (1,842)
GSK2879552 2HCl

>  <Synonyms> (1,842)
N/A

>  <Target> (1,842)
Histone Demethylase

>  <Form> (1,842)
Dihydrochloride

>  <CAS> (1,842)
1401966-69-5

>  <URL> (1,842)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,843)
1843

>  <Formula> (1,843)
C38H42Cl2F4N6O9

>  <MolWeight> (1,843)
873.6744928

>  <Cat> (1,843)
S2152

>  <Name> (1,843)
Sitafloxacin hydrate

>  <Synonyms> (1,843)
DU 6859A, DU 6859, DU-6859, LS-184401

>  <Target> (1,843)
Antifection

>  <Form> (1,843)
1.5 hydrate

>  <CAS> (1,843)
163253-35-8, 163253-37-0 (H2O), 127254-12-0 (free ba

>  <URL> (1,843)
http://www.selleckchem.com/products/Sitafloxacin(DU-6859A).html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,844)
1844

>  <Formula> (1,844)
C19H27N3O6

>  <MolWeight> (1,844)
393.43418

>  <Cat> (1,844)
S8171

>  <Name> (1,844)
Daprodustat (GSK1278863)

>  <Synonyms> (1,844)
N/A

>  <Target> (1,844)
HIF

>  <Form> (1,844)
Free Base

>  <CAS> (1,844)
960539-70-2

>  <URL> (1,844)
http://www.selleckchem.com/products/daprodustat.html

$$$$
CC-223.cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,845)
1845

>  <Formula> (1,845)
C21H27N5O3

>  <MolWeight> (1,845)
397.47078

>  <Cat> (1,845)
S7886

>  <Name> (1,845)
CC-223

>  <Synonyms> (1,845)
N/A

>  <Target> (1,845)
mTOR

>  <Form> (1,845)
Free Base

>  <CAS> (1,845)
1228013-30-6

>  <URL> (1,845)
http://www.selleckchem.com/products/cc-223.html

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,846)
1846

>  <Formula> (1,846)
C54H74F2N6O10

>  <MolWeight> (1,846)
1005.1963664

>  <Cat> (1,846)
S8183

>  <Name> (1,846)
Pimavanserin

>  <Synonyms> (1,846)
ACP-103

>  <Target> (1,846)
5-HT Receptor

>  <Form> (1,846)
Tartrate

>  <CAS> (1,846)
706782-28-7

>  <URL> (1,846)
http://www.selleckchem.com/products/pimavanserin.html

$$$$
GSK2141795.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,847)
1847

>  <Formula> (1,847)
C18H16Cl2F2N4O2

>  <MolWeight> (1,847)
429.2480464

>  <Cat> (1,847)
S7492

>  <Name> (1,847)
Uprosertib (GSK2141795)

>  <Synonyms> (1,847)
GSK795

>  <Target> (1,847)
Akt

>  <Form> (1,847)
Free Base

>  <CAS> (1,847)
1047634-65-0

>  <URL> (1,847)
http://www.selleckchem.com/products/gsk2141795.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,848)
1848

>  <Formula> (1,848)
C19H27N5O6S

>  <MolWeight> (1,848)
453.51258

>  <Cat> (1,848)
S8195

>  <Name> (1,848)
Oclacitinib maleate

>  <Synonyms> (1,848)
PF-03394197

>  <Target> (1,848)
JAK

>  <Form> (1,848)
Free Base

>  <CAS> (1,848)
1640292-55-2

>  <URL> (1,848)
http://www.selleckchem.com/products/oclacitinib-maleate.html

$$$$
MLN2480.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,849)
1849

>  <Formula> (1,849)
C17H12Cl2F3N7O2S

>  <MolWeight> (1,849)
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>  <Cat> (1,849)
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>  <Name> (1,849)
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>  <Synonyms> (1,849)
BIIB-024

>  <Target> (1,849)
Raf

>  <Form> (1,849)
Free Base

>  <CAS> (1,849)
1096708-71-2

>  <URL> (1,849)
http://www.selleckchem.com/products/mln2480.html

$$$$
Acalabrutinib.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,850)
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>  <Formula> (1,850)
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>  <MolWeight> (1,850)
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>  <Cat> (1,850)
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>  <Name> (1,850)
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>  <Synonyms> (1,850)
N/A

>  <Target> (1,850)
BTK

>  <Form> (1,850)
Free Base

>  <CAS> (1,850)
1420477-60-6

>  <URL> (1,850)
http://www.selleckchem.com/products/acalabrutinib.html

$$$$
LTX-315.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,851)
1851

>  <Formula> (1,851)
C78H106N18O9

>  <MolWeight> (1,851)
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S8199

>  <Name> (1,851)
LTX-315

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Oncopore

>  <Target> (1,851)
Others

>  <Form> (1,851)
Free Base

>  <CAS> (1,851)
1345407-05-7

>  <URL> (1,851)
http://www.selleckchem.com/products/ltx-315.html

$$$$
Eliglustat (Tartrate).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,852)
1852

>  <Formula> (1,852)
C23H36N2O4

>  <MolWeight> (1,852)
404.54294

>  <Cat> (1,852)
S7852

>  <Name> (1,852)
Eliglustat (Tartrate)

>  <Synonyms> (1,852)
GENZ-112638

>  <Target> (1,852)
Others

>  <Form> (1,852)
Tartrate

>  <CAS> (1,852)
491833-29-5

>  <URL> (1,852)
http://www.selleckchem.com/products/eliglustat-tartrate.html

$$$$
Ponesimod (ACT-128800).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,853)
1853

>  <Formula> (1,853)
C23H25ClN2O4S

>  <MolWeight> (1,853)
460.9736

>  <Cat> (1,853)
S8241

>  <Name> (1,853)
Ponesimod (ACT-128800)

>  <Synonyms> (1,853)
ACT-128800

>  <Target> (1,853)
S1P Receptor

>  <Form> (1,853)
Free Base

>  <CAS> (1,853)
854107-55-4

>  <URL> (1,853)
http://www.selleckchem.com/products/ponesimod-act-128800.html

$$$$
ETC-1002.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,854)
1854

>  <Formula> (1,854)
C19H36O5

>  <MolWeight> (1,854)
344.48614

>  <Cat> (1,854)
S7953

>  <Name> (1,854)
ETC-1002

>  <Synonyms> (1,854)
Bempedoic acid|ESP-55016

>  <Target> (1,854)
AMPK

>  <Form> (1,854)
Free Base

>  <CAS> (1,854)
738606-46-7

>  <URL> (1,854)
http://www.selleckchem.com/products/etc-1002.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/10092410252D

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M  END
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N/A

>  <Target> (1,855)
Dehydrogenase

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Free Base

>  <CAS> (1,855)
1446502-11-9

>  <URL> (1,855)
http://www.selleckchem.com/products/ag-221-enasidenib.html

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/10092410252D

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Afimoxifene

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Estrogen/progestogen Receptor

>  <Form> (1,856)
Free Base

>  <CAS> (1,856)
68392-35-8

>  <URL> (1,856)
http://www.selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

$$$$
Dihydrostreptomycin sulfate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,857)
1857

>  <Formula> (1,857)
C42H88N14O36S3

>  <MolWeight> (1,857)
1461.41532

>  <Cat> (1,857)
S4523

>  <Name> (1,857)
Dihydrostreptomycin sulfate

>  <Synonyms> (1,857)
N/A

>  <Target> (1,857)
Antifection

>  <Form> (1,857)
1.5Sulfate

>  <CAS> (1,857)
5490-27-7

>  <URL> (1,857)
http://www.selleckchem.com/products/dihydrostreptomycin-sulfate.html

$$$$
DEET.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,858)
1858

>  <Formula> (1,858)
C12H17NO

>  <MolWeight> (1,858)
191.26948

>  <Cat> (1,858)
S4521

>  <Name> (1,858)
DEET

>  <Synonyms> (1,858)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (1,858)
Antifection

>  <Form> (1,858)
Free Base

>  <CAS> (1,858)
134-62-3

>  <URL> (1,858)
http://www.selleckchem.com/products/deet.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,859)
1859

>  <Formula> (1,859)
C20H22N2O7S

>  <MolWeight> (1,859)
434.46288

>  <Cat> (1,859)
S8136

>  <Name> (1,859)
Sivelestat (ONO-5046)

>  <Synonyms> (1,859)
ONO5046, LY544349, EI546

>  <Target> (1,859)
Serine Protease

>  <Form> (1,859)
Free Base

>  <CAS> (1,859)
127373-66-4

>  <URL> (1,859)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

$$$$
Eprodisate (disodium).cdx
csChFnd80/10092410252D

 13 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,860)
1860

>  <Formula> (1,860)
C3H6Na2O6S2

>  <MolWeight> (1,860)
248.18568

>  <Cat> (1,860)
S4567

>  <Name> (1,860)
Eprodisate (disodium)

>  <Synonyms> (1,860)
NC-503

>  <Target> (1,860)
Others

>  <Form> (1,860)
disodium salt

>  <CAS> (1,860)
36589-58-9

>  <URL> (1,860)
http://www.selleckchem.com/products/eprodisate-disodium.html

$$$$
S4520 2-Aminoheptane.cdx
csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,861)
1861

>  <Formula> (1,861)
C7H17N

>  <MolWeight> (1,861)
115.21658

>  <Cat> (1,861)
S4520

>  <Name> (1,861)
2-Aminoheptane

>  <Synonyms> (1,861)
Tuaminoheptanez, Tuamine, Heptamine, 1-Methylhexylamine, 2-Heptylamine

>  <Target> (1,861)
Others

>  <Form> (1,861)
Free Base

>  <CAS> (1,861)
123-82-0

>  <URL> (1,861)
http://www.selleckchem.com/products/2-aminoheptane.html

$$$$
Tyloxapol.cdx
csChFnd80/10092410252D

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A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (1,862)
1862

>  <Formula> (1,862)
C51H80O6R5

>  <MolWeight> (1,862)
789.1773

>  <Cat> (1,862)
S4578

>  <Name> (1,862)
Tyloxapol

>  <Synonyms> (1,862)
Triton WR1339

>  <Target> (1,862)
Others

>  <Form> (1,862)
Free Base

>  <CAS> (1,862)
25301-02-4

>  <URL> (1,862)
http://www.selleckchem.com/products/tyloxapol.html

$$$$
Halothane.cdx
csChFnd80/10092410252D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,863)
1863

>  <Formula> (1,863)
C2HBrClF3

>  <MolWeight> (1,863)
197.3815496

>  <Cat> (1,863)
S4570

>  <Name> (1,863)
Halothane

>  <Synonyms> (1,863)
Narcotane

>  <Target> (1,863)
Others

>  <Form> (1,863)
Free Base

>  <CAS> (1,863)
151-67-7

>  <URL> (1,863)
http://www.selleckchem.com/products/halothane.html

$$$$
Triacetin.cdx
csChFnd80/10092410252D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,864)
1864

>  <Formula> (1,864)
C9H14O6

>  <MolWeight> (1,864)
218.20386

>  <Cat> (1,864)
S4581

>  <Name> (1,864)
Triacetin

>  <Synonyms> (1,864)
	Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (1,864)
Others

>  <Form> (1,864)
Free Base

>  <CAS> (1,864)
102-76-1

>  <URL> (1,864)
http://www.selleckchem.com/products/triacetin.html

$$$$
AMG337.cdx
csChFnd80/10092410252D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.9676   13.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   12.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9549    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9797    9.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660   10.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276   11.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   14.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6254    7.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2564    6.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5365    3.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2608    3.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911    1.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4147    2.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    5.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    5.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    4.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    3.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 15  8  1  0  0  0  0
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 13 17  1  0  0  0  0
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 27 21  1  0  0  0  0
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 25 29  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,865)
1865

>  <Formula> (1,865)
C23H22FN7O3

>  <MolWeight> (1,865)
463.4642832

>  <Cat> (1,865)
S8167

>  <Name> (1,865)
AMG 337

>  <Synonyms> (1,865)
N/A

>  <Target> (1,865)
c-Met

>  <Form> (1,865)
Free Base

>  <CAS> (1,865)
1173699-31-4

>  <URL> (1,865)
http://www.selleckchem.com/products/amg-337.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/10092410252D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,866)
1866

>  <Formula> (1,866)
C7H8O

>  <MolWeight> (1,866)
108.13782

>  <Cat> (1,866)
S4600

>  <Name> (1,866)
Benzyl alcohol

>  <Synonyms> (1,866)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (1,866)
Others

>  <Form> (1,866)
Free Base

>  <CAS> (1,866)
100-51-6

>  <URL> (1,866)
http://www.selleckchem.com/products/benzyl-alcohol.html

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  2  0  0  0  0
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  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
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 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,867)
1867

>  <Formula> (1,867)
C14H12O2

>  <MolWeight> (1,867)
212.24388

>  <Cat> (1,867)
S4599

>  <Name> (1,867)
Benzyl benzoate

>  <Synonyms> (1,867)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (1,867)
Others

>  <Form> (1,867)
Free Base

>  <CAS> (1,867)
120-51-4

>  <URL> (1,867)
http://www.selleckchem.com/products/benzyl-benzoate.html

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4173    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.3798    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    2.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    3.6536    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,868)
1868

>  <Formula> (1,868)
C7H9ClN2O

>  <MolWeight> (1,868)
172.61216

>  <Cat> (1,868)
S4575

>  <Name> (1,868)
Pralidoxime (chloride)

>  <Synonyms> (1,868)
2-PAM (chloride)

>  <Target> (1,868)
AChR

>  <Form> (1,868)
Free Base

>  <CAS> (1,868)
51-15-0

>  <URL> (1,868)
http://www.selleckchem.com/products/pralidoxime-chloride.html

$$$$
Sisomicin sulfate.cdx
csChFnd80/10092410252D

 87 86  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   10.0884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373   10.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,869)
1869

>  <Formula> (1,869)
C38H84N10O34S5

>  <MolWeight> (1,869)
1385.44516

>  <Cat> (1,869)
S4540

>  <Name> (1,869)
Sisomicin sulfate

>  <Synonyms> (1,869)
N/A

>  <Target> (1,869)
Antifection

>  <Form> (1,869)
2.5Sulfate

>  <CAS> (1,869)
53179-09-2

>  <URL> (1,869)
http://www.selleckchem.com/products/sisomicin-sulfate.html

$$$$
S4592 SBE-¦Â-CD.cdx
csChFnd80/10092410252D

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A   96
n
M  END
>  <Mol_ID> (1,870)
1870

>  <Formula> (1,870)
C50H82Na2O41RS2

>  <MolWeight> (1,870)
1449.27102

>  <Cat> (1,870)
S4592

>  <Name> (1,870)
Captisol (SBE-¦Â-CD)

>  <Synonyms> (1,870)
Sulfobutylether-¦Â-Cyclodextrin

>  <Target> (1,870)
Others

>  <Form> (1,870)
Free Base

>  <CAS> (1,870)
182410-00-0

>  <URL> (1,870)
http://www.selleckchem.com/products/sbe-b-cd.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/10092410252D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,871)
1871

>  <Formula> (1,871)
C6H15ClF2N2O3

>  <MolWeight> (1,871)
236.6447064

>  <Cat> (1,871)
S4582

>  <Name> (1,871)
Eflornithine hydrochloride hydrate

>  <Synonyms> (1,871)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (1,871)
Decarboxylase

>  <Form> (1,871)
hydrochloride hydrate

>  <CAS> (1,871)
96020-91-6

>  <URL> (1,871)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/10092410252D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,872)
1872

>  <Formula> (1,872)
C19H19N7O6

>  <MolWeight> (1,872)
441.39746

>  <Cat> (1,872)
S4605

>  <Name> (1,872)
Folic acid

>  <Synonyms> (1,872)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,872)
Vitamin

>  <Form> (1,872)
Free Base

>  <CAS> (1,872)
59-30-3

>  <URL> (1,872)
http://www.selleckchem.com/products/folic-acid.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/10092410252D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4558    4.4674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34  7  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,873)
1873

>  <Formula> (1,873)
C26H26N6O2S

>  <MolWeight> (1,873)
486.58864

>  <Cat> (1,873)
S8294

>  <Name> (1,873)
Olmutinib (HM61713, BI 1482694)

>  <Synonyms> (1,873)
BI 1482694, HM61713, HM71224

>  <Target> (1,873)
EGFR

>  <Form> (1,873)
Free Base

>  <CAS> (1,873)
1353550-13-6

>  <URL> (1,873)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/10092410252D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.8780    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    0.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,874)
1874

>  <Formula> (1,874)
C4H6N2

>  <MolWeight> (1,874)
82.10384

>  <Cat> (1,874)
S1717

>  <Name> (1,874)
Fomepizole (Antizol)

>  <Synonyms> (1,874)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (1,874)
5-alpha Reductase

>  <Form> (1,874)
Free Base

>  <CAS> (1,874)
7554-65-6

>  <URL> (1,874)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

$$$$
S4606 Glutathione.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,875)
1875

>  <Formula> (1,875)
C10H17N3O6S

>  <MolWeight> (1,875)
307.32348

>  <Cat> (1,875)
S4606

>  <Name> (1,875)
Glutathione

>  <Synonyms> (1,875)
Isethion, Glutathion, Tathion

>  <Target> (1,875)
Others

>  <Form> (1,875)
Free Base

>  <CAS> (1,875)
70-18-8

>  <URL> (1,875)
http://www.selleckchem.com/products/glutathione.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,876)
1876

>  <Formula> (1,876)
C22H30N6O4S

>  <MolWeight> (1,876)
474.5764

>  <Cat> (1,876)
S4684

>  <Name> (1,876)
Sildenafil

>  <Synonyms> (1,876)
Revatio, UK-92480, Viagra

>  <Target> (1,876)
PDE

>  <Form> (1,876)
Free Base

>  <CAS> (1,876)
139755-83-2

>  <URL> (1,876)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,877)
1877

>  <Formula> (1,877)
C17H19ClN4O

>  <MolWeight> (1,877)
330.81196

>  <Cat> (1,877)
S4694

>  <Name> (1,877)
Alosetron Hydrochloride

>  <Synonyms> (1,877)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (1,877)
5-HT Receptor

>  <Form> (1,877)
hydrochloride

>  <CAS> (1,877)
122852-69-1

>  <URL> (1,877)
http://www.selleckchem.com/products/alosetron-hydrochloride.html

$$$$
S4654 Netupitant.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,878)
1878

>  <Formula> (1,878)
C30H32F6N4O

>  <MolWeight> (1,878)
578.5916992

>  <Cat> (1,878)
S4654

>  <Name> (1,878)
Netupitant

>  <Synonyms> (1,878)
CID6451149, CID 6451149, CID-6451149

>  <Target> (1,878)
Substance P

>  <Form> (1,878)
Free Base

>  <CAS> (1,878)
290297-26-6

>  <URL> (1,878)
http://www.selleckchem.com/products/netupitant.html

$$$$
S4695 D panthenol.cdx
csChFnd80/10092410252D

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    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,879)
1879

>  <Formula> (1,879)
C9H19NO4

>  <MolWeight> (1,879)
205.25146

>  <Cat> (1,879)
S4695

>  <Name> (1,879)
D panthenol

>  <Synonyms> (1,879)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,879)
Vitamin

>  <Form> (1,879)
Free Base

>  <CAS> (1,879)
81-13-0

>  <URL> (1,879)
http://www.selleckchem.com/products/d-panthenol.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/10092410252D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8478    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    1.4082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    0.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478    1.4082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,880)
1880

>  <Formula> (1,880)
C18H27N3O6S3

>  <MolWeight> (1,880)
477.61848

>  <Cat> (1,880)
S7762

>  <Name> (1,880)
TRx0237 (LMTX) mesylate

>  <Synonyms> (1,880)
N/A

>  <Target> (1,880)
Microtubule Associated

>  <Form> (1,880)
Dimesylate

>  <CAS> (1,880)
1236208-20-0

>  <URL> (1,880)
http://www.selleckchem.com/products/trx0237-lmtx.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,881)
1881

>  <Formula> (1,881)
C29H50O2

>  <MolWeight> (1,881)
430.7061

>  <Cat> (1,881)
S4686

>  <Name> (1,881)
Vitamin E

>  <Synonyms> (1,881)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,881)
COX,VEGFR

>  <Form> (1,881)
Free Base

>  <CAS> (1,881)
21590

>  <URL> (1,881)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
S4671 Cefradine.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.7806    2.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4050    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9888    4.9012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    5.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2218    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4338    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    5.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7004    3.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    7.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    6.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    6.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    5.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,882)
1882

>  <Formula> (1,882)
C16H19N3O4S

>  <MolWeight> (1,882)
349.40476

>  <Cat> (1,882)
S4671

>  <Name> (1,882)
Cefradine

>  <Synonyms> (1,882)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (1,882)
Antifection

>  <Form> (1,882)
Free Base

>  <CAS> (1,882)
38821-53-3

>  <URL> (1,882)
http://www.selleckchem.com/products/cefradine.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/10092410252D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,883)
1883

>  <Formula> (1,883)
C26H27F4N3O7

>  <MolWeight> (1,883)
569.5020928

>  <Cat> (1,883)
S7775

>  <Name> (1,883)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (1,883)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,883)
Caspase

>  <Form> (1,883)
Free Base

>  <CAS> (1,883)
254750-02-2

>  <URL> (1,883)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
Kanamycin sulfate.cdx
csChFnd80/10092410252D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.2427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3284    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1159    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    8.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  6 22  1  1  0  0  0
  2 23  1  1  0  0  0
 16 24  1  1  0  0  0
 20 25  1  1  0  0  0
 18 26  1  1  0  0  0
  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
  3 29  1  6  0  0  0
  9 30  1  6  0  0  0
 19 31  1  6  0  0  0
 21 32  1  6  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 13 35  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,884)
1884

>  <Formula> (1,884)
C18H38N4O15S

>  <MolWeight> (1,884)
582.57712

>  <Cat> (1,884)
S2315

>  <Name> (1,884)
Kanamycin sulfate

>  <Synonyms> (1,884)
Kanamycin monosulfate

>  <Target> (1,884)
Antifection

>  <Form> (1,884)
sulfate

>  <CAS> (1,884)
25389-94-0

>  <URL> (1,884)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    7.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    5.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,885)
1885

>  <Formula> (1,885)
C26H28N4O4S

>  <MolWeight> (1,885)
492.58992

>  <Cat> (1,885)
S7625

>  <Name> (1,885)
MK-4827(Niraparib) tosylate

>  <Synonyms> (1,885)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (1,885)
PARP

>  <Form> (1,885)
4-?methylbenzen

>  <CAS> (1,885)
1038915-73-9

>  <URL> (1,885)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
Polymyxin B sulphate.cdx
csChFnd80/10092410252D

 90 90  0  0  0  0  0  0  0  0999 V2000
   24.8282   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8182   12.5355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.2182   12.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081   11.5455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.5981   10.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    9.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5880    8.1656    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.5880    6.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4282   11.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383   10.5556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.2843   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8943   12.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8594   16.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8594   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521   13.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420   12.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420   14.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3502   14.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9338   14.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8870   11.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8770    8.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9838    7.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2727    8.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7962    6.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    5.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    4.3757    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.9504    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081    3.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3127    2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6650    2.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081    3.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420    2.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2182    2.3958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.8182    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521    1.1068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.9028    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1353    0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8282    3.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2843    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4759    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7759    4.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    5.9505    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.7860    7.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    5.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    5.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    5.2505    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3653    7.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    5.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    3.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    1.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.9456    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7364    3.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.3407    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3200    8.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Aerosporin, PMB, Poly-RX

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Antifection

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sulfate

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1405-20-5, 4135-11-9 (free base)

>  <URL> (1,886)
http://www.selleckchem.com/products/Polymyxin-B-sulphate.html

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Free Base

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41964-07-2

>  <URL> (1,887)
http://www.selleckchem.com/products/mlr-1023.html

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>  <Formula> (1,888)
C23H26N4O3

>  <MolWeight> (1,888)
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LY3023414

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GTPL8918

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Akt

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Free Base

>  <CAS> (1,888)
1386874-06-1

>  <URL> (1,888)
http://www.selleckchem.com/products/ly3023414.html

$$$$
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N/A

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Caspase

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Free Base

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1448428-04-3

>  <URL> (1,889)
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    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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M  END
>  <Mol_ID> (1,890)
1890

>  <Formula> (1,890)
C10H12O2

>  <MolWeight> (1,890)
164.20108

>  <Cat> (1,890)
S4706

>  <Name> (1,890)
Eugenol

>  <Synonyms> (1,890)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (1,890)
Others

>  <Form> (1,890)
Free Base

>  <CAS> (1,890)
97-53-0

>  <URL> (1,890)
http://www.selleckchem.com/products/eugenol.html

$$$$
Rivastigmine.cdx
csChFnd80/10092410252D

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    4.8497    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,891)
1891

>  <Formula> (1,891)
C14H22N2O2

>  <MolWeight> (1,891)
250.33668

>  <Cat> (1,891)
S4687

>  <Name> (1,891)
Rivastigmine

>  <Synonyms> (1,891)
Rivastigmine, SDZ-ENA 713, Exelon

>  <Target> (1,891)
AChR

>  <Form> (1,891)
Free Base

>  <CAS> (1,891)
123441-03-2

>  <URL> (1,891)
http://www.selleckchem.com/products/rivastigmine.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/10092410252D

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    1.2124    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,892)
1892

>  <Formula> (1,892)
C19H18F5N5O5S

>  <MolWeight> (1,892)
523.433736

>  <Cat> (1,892)
S8173

>  <Name> (1,892)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (1,892)
MK-8931

>  <Target> (1,892)
BACE

>  <Form> (1,892)
Trifluoroacetat

>  <CAS> (1,892)
1286770-55-5(free base)

>  <URL> (1,892)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

$$$$
LY333531.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,893)
1893

>  <Formula> (1,893)
C28H29ClN4O3

>  <MolWeight> (1,893)
505.00786

>  <Cat> (1,893)
S7663

>  <Name> (1,893)
LY333531 HCl

>  <Synonyms> (1,893)
Ruboxistaurin

>  <Target> (1,893)
PKC

>  <Form> (1,893)
hydrochloride

>  <CAS> (1,893)
169939-93-9

>  <URL> (1,893)
http://www.selleckchem.com/products/ly333531.html

$$$$
S4704 D-(+)-Cellobiose.cdx
csChFnd80/10092410252D

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M  CFW   2 BOND_GSTEREO 5
M  CFW  13 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,894)
1894

>  <Formula> (1,894)
C12H22O11

>  <MolWeight> (1,894)
342.29648

>  <Cat> (1,894)
S4704

>  <Name> (1,894)
D-(+)-Cellobiose

>  <Synonyms> (1,894)
Cellobiose|Cellose|Beta-Cellobiose|D-Cellobiose

>  <Target> (1,894)
Others

>  <Form> (1,894)
Free Base

>  <CAS> (1,894)
528-50-7

>  <URL> (1,894)
http://www.selleckchem.com/products/d-cellobiose.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,895)
1895

>  <Formula> (1,895)
C5H8NNaO4

>  <MolWeight> (1,895)
169.11109

>  <Cat> (1,895)
S4721

>  <Name> (1,895)
L-Glutamic acid monosodium salt

>  <Synonyms> (1,895)
Monosodium glutamate|MSG

>  <Target> (1,895)
Others

>  <Form> (1,895)
sodium salt

>  <CAS> (1,895)
142-47-2

>  <URL> (1,895)
http://www.selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
GS-9620.cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    7.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,896)
1896

>  <Formula> (1,896)
C22H30N6O2

>  <MolWeight> (1,896)
410.5126

>  <Cat> (1,896)
S7221

>  <Name> (1,896)
GS-9620

>  <Synonyms> (1,896)
N/A

>  <Target> (1,896)
Others

>  <Form> (1,896)
Free Base

>  <CAS> (1,896)
1228585-88-3

>  <URL> (1,896)
http://www.selleckchem.com/products/gs-9620.html

$$$$
LOXO-101.cdx
csChFnd80/10092410252D

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.1544    6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    6.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    5.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    6.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    3.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    1.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6495    4.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113    5.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5709    6.0746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3584    5.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    4.8894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7262    3.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    2.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    8.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    8.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    8.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    9.5018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    7.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6  5  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 10  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,897)
1897

>  <Formula> (1,897)
C21H24F2N6O6S

>  <MolWeight> (1,897)
526.5136664

>  <Cat> (1,897)
S7960

>  <Name> (1,897)
LOXO-101(sulfate)

>  <Synonyms> (1,897)
N/A

>  <Target> (1,897)
Trk receptor

>  <Form> (1,897)
sulfate

>  <CAS> (1,897)
1223405-08-0

>  <URL> (1,897)
http://www.selleckchem.com/products/loxo-101.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/10092410252D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,898)
1898

>  <Formula> (1,898)
C4H9NO2

>  <MolWeight> (1,898)
103.11976

>  <Cat> (1,898)
S4700

>  <Name> (1,898)
4-Aminobutyric acid

>  <Synonyms> (1,898)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (1,898)
GABA Receptor

>  <Form> (1,898)
Free Base

>  <CAS> (1,898)
20791

>  <URL> (1,898)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/10092410252D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,899)
1899

>  <Formula> (1,899)
C3H7NO2

>  <MolWeight> (1,899)
89.09318

>  <Cat> (1,899)
S4702

>  <Name> (1,899)
Sarcosine

>  <Synonyms> (1,899)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (1,899)
NMDAR

>  <Form> (1,899)
Free Base

>  <CAS> (1,899)
107-97-1

>  <URL> (1,899)
http://www.selleckchem.com/products/sarcosine.html

$$$$
S4703 Choline bitartrate.cdx
csChFnd80/10092410252D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0278    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153    1.5102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2402    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5153    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526    0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,900)
1900

>  <Formula> (1,900)
C9H19NO7

>  <MolWeight> (1,900)
253.24966

>  <Cat> (1,900)
S4703

>  <Name> (1,900)
Choline bitartrate

>  <Synonyms> (1,900)
2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

>  <Target> (1,900)
Others

>  <Form> (1,900)
tartrate

>  <CAS> (1,900)
87-67-2

>  <URL> (1,900)
http://www.selleckchem.com/products/choline-bitartrate.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/10092410252D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,901)
1901

>  <Formula> (1,901)
C18H34O2

>  <MolWeight> (1,901)
282.46136

>  <Cat> (1,901)
S4707

>  <Name> (1,901)
Oleic Acid

>  <Synonyms> (1,901)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (1,901)
Others

>  <Form> (1,901)
Free Base

>  <CAS> (1,901)
112-80-1

>  <URL> (1,901)
http://www.selleckchem.com/products/oleic-acid.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    9.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    4.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9916    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,902)
1902

>  <Formula> (1,902)
C26H40O5

>  <MolWeight> (1,902)
432.5928

>  <Cat> (1,902)
S4709

>  <Name> (1,902)
Latanoprost

>  <Synonyms> (1,902)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,902)
GPR

>  <Form> (1,902)
Free Base

>  <CAS> (1,902)
130209-82-4

>  <URL> (1,902)
http://www.selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,903)
1903

>  <Formula> (1,903)
C15H14O6

>  <MolWeight> (1,903)
290.26806

>  <Cat> (1,903)
S3974

>  <Name> (1,903)
(+)-Catechin hydrate

>  <Synonyms> (1,903)
N/A

>  <Target> (1,903)
Others

>  <Form> (1,903)
hydrate 

>  <CAS> (1,903)
225937-10-0

>  <URL> (1,903)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 21 25  1  6  0  0  0
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M  END
>  <Mol_ID> (1,904)
1904

>  <Formula> (1,904)
C18H20ClN5O4S

>  <MolWeight> (1,904)
437.9005

>  <Cat> (1,904)
S7518

>  <Name> (1,904)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (1,904)
N/A

>  <Target> (1,904)
Topoisomerase

>  <Form> (1,904)
hydrochloride

>  <CAS> (1,904)
175519-16-1

>  <URL> (1,904)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
AS101.cdx
csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    5.5257    1.2853    0.0000 Te  0  5  0  0  0  0  0  0  0  0  0  0
    6.3548    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    0.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9099    2.6182    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6774    1.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2354    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,905)
1905

>  <Formula> (1,905)
C2H8Cl3NO2Te

>  <MolWeight> (1,905)
312.04942

>  <Cat> (1,905)
S8301

>  <Name> (1,905)
AS101

>  <Synonyms> (1,905)
N/A

>  <Target> (1,905)
Others

>  <Form> (1,905)
Coordination Co

>  <CAS> (1,905)
106566-58-9

>  <URL> (1,905)
http://www.selleckchem.com/products/as101.html

$$$$
CPI-1205.cdx
csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9367    5.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596    4.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1519    4.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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CPI 1205, CPI1205

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Histone Methyltransferase

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Free Base

>  <CAS> (1,906)
1621862-70-1

>  <URL> (1,906)
http://www.selleckchem.com/products/cpi-1205.html

$$$$
BGP-15.cdx
csChFnd80/10092410252D

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>  <Name> (1,907)
BGP-15 2HCl

>  <Synonyms> (1,907)
N/A

>  <Target> (1,907)
PARP

>  <Form> (1,907)
dihydrochloride

>  <CAS> (1,907)
66611-37-8

>  <URL> (1,907)
http://www.selleckchem.com/products/bgp-15.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
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>  <Name> (1,908)
ARRY-380 (ONT-380)

>  <Synonyms> (1,908)
Tucatinib

>  <Target> (1,908)
HER2

>  <Form> (1,908)
Free Base

>  <CAS> (1,908)
937263-43-9

>  <URL> (1,908)
http://www.selleckchem.com/products/arry-380-ont-380.html

$$$$
LY2801653 (Merestinib).cdx
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c-Met

>  <Form> (1,909)
Free Base

>  <CAS> (1,909)
1206799-15-6

>  <URL> (1,909)
http://www.selleckchem.com/products/ly2801653-merestinib.html

$$$$
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>  <Mol_ID> (1,910)
1910

>  <Formula> (1,910)
C18H22N8O2

>  <MolWeight> (1,910)
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>  <Cat> (1,910)
S8163

>  <Name> (1,910)
GDC-0084

>  <Synonyms> (1,910)
N/A

>  <Target> (1,910)
PI3K

>  <Form> (1,910)
Free Base

>  <CAS> (1,910)
1382979-44-3

>  <URL> (1,910)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
JNJ-42756493 (Erdafitinib).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,911)
1911

>  <Formula> (1,911)
C25H30N6O2

>  <MolWeight> (1,911)
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>  <Cat> (1,911)
S8401

>  <Name> (1,911)
JNJ-42756493 (Erdafitinib)

>  <Synonyms> (1,911)
N/A

>  <Target> (1,911)
FGFR

>  <Form> (1,911)
Free Base

>  <CAS> (1,911)
1346242-81-6

>  <URL> (1,911)
http://www.selleckchem.com/products/jnj-42756493-erdafitinib.html

$$$$
Y-39983 HCl.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,912)
1912

>  <Formula> (1,912)
C16H18Cl2N4O

>  <MolWeight> (1,912)
353.24632

>  <Cat> (1,912)
S7935

>  <Name> (1,912)
Y-39983 HCl

>  <Synonyms> (1,912)
Y-33075 HCl

>  <Target> (1,912)
ROCK

>  <Form> (1,912)
dihydrochloride

>  <CAS> (1,912)
173897-44-4

>  <URL> (1,912)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/10092410252D

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>  <Formula> (1,913)
C10H17NO3

>  <MolWeight> (1,913)
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>  <Cat> (1,913)
S7724

>  <Name> (1,913)
APR-246 (PRIMA-1MET)

>  <Synonyms> (1,913)
N/A

>  <Target> (1,913)
p53

>  <Form> (1,913)
Free Base

>  <CAS> (1,913)
5291-32-7

>  <URL> (1,913)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/10092410252D

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1914

>  <Formula> (1,914)
C26H28N4O

>  <MolWeight> (1,914)
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N/A

>  <Target> (1,914)
BACE

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1383982-64-6

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1254036-71-9

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Ferulic acid sodium salt

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Thrombin

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Sodium salt

>  <CAS> (1,916)
24276-84-4

>  <URL> (1,916)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

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1421438-81-4

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76822-21-4

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c-Met  & FGFR

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Free Base

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1265965-22-7

>  <URL> (1,919)
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Miransertib

>  <Target> (1,920)
Akt

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hydrochloride

>  <CAS> (1,920)
1313883-00-9

>  <URL> (1,920)
http://www.selleckchem.com/products/arq-092.html

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RRx-001

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>  <Target> (1,921)
Dehydrogenase

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Free Base

>  <CAS> (1,921)
925206-65-1

>  <URL> (1,921)
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MNK

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Free Base

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1849590-01-7

>  <URL> (1,922)
http://www.selleckchem.com/products/eft-508.html

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E3 Ligase

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Free Base

>  <CAS> (1,923)
1015474-32-4

>  <URL> (1,923)
http://www.selleckchem.com/products/cc-122.html

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C25H23ClN6O3

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S8166

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ONO-4059 (GS-4059) hydrochloride

>  <Synonyms> (1,924)
N/A

>  <Target> (1,924)
BTK

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hydrochloride

>  <CAS> (1,924)
1439901-97-9

>  <URL> (1,924)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

$$$$
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CP21R7 (CP21)

>  <Synonyms> (1,925)
N/A

>  <Target> (1,925)
Wnt/beta-catenin

>  <Form> (1,925)
Free Base

>  <CAS> (1,925)
125314-13-8

>  <URL> (1,925)
http://www.selleckchem.com/products/cp21r7-cp21.html

$$$$
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>  <Mol_ID> (1,926)
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C24H26ClN5O3

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Citarinostat (ACY-241)

>  <Synonyms> (1,926)
HDAC-IN-2

>  <Target> (1,926)
HDAC

>  <Form> (1,926)
Free Base

>  <CAS> (1,926)
1316215-12-9

>  <URL> (1,926)
http://www.selleckchem.com/products/citarinostat-acy-241.html

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E7449.cdx
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>  <Formula> (1,927)
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PARP

>  <Form> (1,927)
Free Base

>  <CAS> (1,927)
1140964-99-3

>  <URL> (1,927)
http://www.selleckchem.com/products/e7449.html

$$$$
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EGFR

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1508250-71-2

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97322-87-7

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M  END
>  <Mol_ID> (1,935)
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C17H17F2N5O3S

>  <MolWeight> (1,935)
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S8564

>  <Name> (1,935)
Verubecestat (MK-8931)

>  <Synonyms> (1,935)
N/A

>  <Target> (1,935)
BACE2 ,BACE1

>  <Form> (1,935)
free base

>  <CAS> (1,935)
1286770-55-5

>  <URL> (1,935)
http://www.selleckchem.com/products/verubecestat.html

$$$$
Omarigliptin (MK-3102).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,936)
1936

>  <Formula> (1,936)
C17H20F2N4O3S

>  <MolWeight> (1,936)
398.4275064

>  <Cat> (1,936)
S8565

>  <Name> (1,936)
Omarigliptin (MK-3102)

>  <Synonyms> (1,936)
N/A

>  <Target> (1,936)
DPP-4

>  <Form> (1,936)
free base
free base

>  <CAS> (1,936)
1226781-44-7

>  <URL> (1,936)
http://www.selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
Sitravatinib (MGCD516 ).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,937)
1937

>  <Formula> (1,937)
C33H29F2N5O4S

>  <MolWeight> (1,937)
629.6762664

>  <Cat> (1,937)
S8573

>  <Name> (1,937)
Sitravatinib (MGCD516)

>  <Synonyms> (1,937)
MG-516

>  <Target> (1,937)
DDR2,EPHA3,Axl,Mer,FLT4,KDR,NTRK1,FLT1,etc

>  <Form> (1,937)
free base

>  <CAS> (1,937)
1123837-84-2

>  <URL> (1,937)
http://www.selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,938)
1938

>  <Formula> (1,938)
C22H39ClN2O6S

>  <MolWeight> (1,938)
495.07286

>  <Cat> (1,938)
S8594

>  <Name> (1,938)
Tirofiban Hydrochloride

>  <Synonyms> (1,938)
MK-383 Hydrochloride

>  <Target> (1,938)
GPIIb/IIIa

>  <Form> (1,938)
hydrochloride hydrate

>  <CAS> (1,938)
150915-40-5

>  <URL> (1,938)
http://www.selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
TPX-0005.cdx
csChFnd80/10092410252D

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human RIP1

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Nanog

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M  END
>  <Mol_ID> (1,943)
1943

>  <Formula> (1,943)
C17H22ClFN6O

>  <MolWeight> (1,943)
380.8475832

>  <Cat> (1,943)
S8442

>  <Name> (1,943)
TAK-659

>  <Synonyms> (1,943)
N/A

>  <Target> (1,943)
Syk,FLT3,ZAP-70,JAK3,VEGFR2

>  <Form> (1,943)
hydrochloride 

>  <CAS> (1,943)
1952251-28-3

>  <URL> (1,943)
http://www.selleckchem.com/products/tak-659.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,944)
1944

>  <Formula> (1,944)
C22H28O7

>  <MolWeight> (1,944)
404.45352

>  <Cat> (1,944)
S8558

>  <Name> (1,944)
Tofogliflozin(CSG 452)

>  <Synonyms> (1,944)
N/A

>  <Target> (1,944)
hSGLT2

>  <Form> (1,944)
hydrate 

>  <CAS> (1,944)
1201913-82-7

>  <URL> (1,944)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,945)
1945

>  <Formula> (1,945)
C19H17N5O3

>  <MolWeight> (1,945)
363.36998

>  <Cat> (1,945)
S8581

>  <Name> (1,945)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (1,945)
N/A

>  <Target> (1,945)
PI3K¦Á 

>  <Form> (1,945)
Free base

>  <CAS> (1,945)
1268454-23-4

>  <URL> (1,945)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (1,946)
1946

>  <Formula> (1,946)
C2HCl2NaO2

>  <MolWeight> (1,946)
150.92391

>  <Cat> (1,946)
S8615

>  <Name> (1,946)
Sodium dichloroacetate (DCA)

>  <Synonyms> (1,946)
bichloroacetic acid, BCA

>  <Target> (1,946)
PDK

>  <Form> (1,946)
sodium salt

>  <CAS> (1,946)
2156-56-1

>  <URL> (1,946)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
S 38093.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (1,947)
1947

>  <Formula> (1,947)
C17H24N2O2

>  <MolWeight> (1,947)
288.38466

>  <Cat> (1,947)
S8598

>  <Name> (1,947)
S 38093

>  <Synonyms> (1,947)
N/A

>  <Target> (1,947)
human H3 receptor,mouse H3 receptor,rat H3 r

>  <Form> (1,947)
free base

>  <CAS> (1,947)
862896-30-8

>  <URL> (1,947)
http://www.selleckchem.com/products/S-38093.html

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/10092410252D

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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,948)
1948

>  <Formula> (1,948)
C29H44N8O3

>  <MolWeight> (1,948)
552.71146

>  <Cat> (1,948)
S7754

>  <Name> (1,948)
Gilteritinib (ASP2215)

>  <Synonyms> (1,948)
N/A

>  <Target> (1,948)
FLT3,Axl 

>  <Form> (1,948)
free base

>  <CAS> (1,948)
1254053-43-4

>  <URL> (1,948)
http://www.selleckchem.com/products/gilteritinib-asp2215.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 13 22  2  0  0  0  0
  9 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  9  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,949)
1949

>  <Formula> (1,949)
C22H19FN4O2

>  <MolWeight> (1,949)
390.4102632

>  <Cat> (1,949)
S8567

>  <Name> (1,949)
Tucidinostat (Chidamide)

>  <Synonyms> (1,949)
HBI-8000, CS-055

>  <Target> (1,949)
HDAC3,HDAC10,HDAC1,HDAC2 

>  <Form> (1,949)
free base

>  <CAS> (1,949)
743420-02-2

>  <URL> (1,949)
http://www.selleckchem.com/products/tucidinostat-chidamide.html

$$$$
Ipragliflozin(ASP1941).cdx
csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.9792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.5792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.8792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.5792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    5.9792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.7792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  7 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,950)
1950

>  <Formula> (1,950)
C21H21FO5S

>  <MolWeight> (1,950)
404.4518432

>  <Cat> (1,950)
S8637

>  <Name> (1,950)
Ipragliflozin (ASP1941)

>  <Synonyms> (1,950)
N/A

>  <Target> (1,950)
SGLT2 

>  <Form> (1,950)
free base

>  <CAS> (1,950)
761423-87-4

>  <URL> (1,950)
http://www.selleckchem.com/products/ipragliflozin-asp-1941.html

$$$$
S3703 Phenethyl alcohol.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,951)
1951

>  <Formula> (1,951)
C8H10O

>  <MolWeight> (1,951)
122.1644

>  <Cat> (1,951)
S3703

>  <Name> (1,951)
Phenethyl alcohol

>  <Synonyms> (1,951)
2-phenylethanol, 2-Phenylethyl alcohol, Benzeneethanol, Phenylethanol

>  <Target> (1,951)
Others

>  <Form> (1,951)
free base

>  <CAS> (1,951)
22258

>  <URL> (1,951)
http://www.selleckchem.com/products/phenethyl-alcohol.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   11.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    9.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,952)
1952

>  <Formula> (1,952)
C14H21NO3S

>  <MolWeight> (1,952)
283.38644

>  <Cat> (1,952)
S8640

>  <Name> (1,952)
Reparixin (Repertaxin)

>  <Synonyms> (1,952)
N/A

>  <Target> (1,952)
CXCR1,CXCR2,CXCL8

>  <Form> (1,952)
free base

>  <CAS> (1,952)
266359-83-5

>  <URL> (1,952)
http://www.selleckchem.com/products/reparixin-repertaxin.html

$$$$
S3650 Penicillin V potassium salt.cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.4711    2.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570    4.2181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7887    2.4183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0892    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0764    4.2050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7663    4.6507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6522    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2409    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    1.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864    5.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6887    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6422    4.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6286    0.8965    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7248    4.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947    3.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    5.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    6.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    5.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3697    8.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2280    5.5993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
  2 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,953)
1953

>  <Formula> (1,953)
C16H17KN2O5S

>  <MolWeight> (1,953)
388.47988

>  <Cat> (1,953)
S3650

>  <Name> (1,953)
Penicillin V potassium salt

>  <Synonyms> (1,953)
Phenoxymethylpenicillin potassium salt

>  <Target> (1,953)
Antifection

>  <Form> (1,953)
potassium salt

>  <CAS> (1,953)
132-98-9

>  <URL> (1,953)
http://www.selleckchem.com/products/penicillin-v-potassium-salt.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/10092410252D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    8.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8540    6.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    5.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4997    8.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5167    7.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220    6.7561    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  5  8  1  1  0  0  0
  1  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  1  0  0  0
 14 17  1  1  0  0  0
 12 18  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
  2 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 18 27  1  0  0  0  0
 11 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  4 32  1  6  0  0  0
A   33
n
M  END
>  <Mol_ID> (1,954)
1954

>  <Formula> (1,954)
C16H27NO14RS

>  <MolWeight> (1,954)
489.44888

>  <Cat> (1,954)
S2416

>  <Name> (1,954)
Chondroitin sulfate

>  <Synonyms> (1,954)
N/A

>  <Target> (1,954)
Others

>  <Form> (1,954)
sulfate

>  <CAS> (1,954)
9007-28-7

>  <URL> (1,954)
http://www.selleckchem.com/products/chondroitin-sulfate.html

$$$$
S3667 Imipenem.cdx
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.5166    2.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    4.2026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1059    4.2026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1059    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6532    0.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    1.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0800    3.4929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788    4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8809    5.9088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2898    5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9851    7.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    4.2026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    5.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    5.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964    5.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990    2.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
  7 11  2  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
  3 12  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
  6 18  1  0  0  0  0
  6 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,955)
1955

>  <Formula> (1,955)
C12H19N3O5S

>  <MolWeight> (1,955)
317.36136

>  <Cat> (1,955)
S3667

>  <Name> (1,955)
Imipenem

>  <Synonyms> (1,955)
N/A

>  <Target> (1,955)
AmpC ¦Â-lactamase

>  <Form> (1,955)
hydrate

>  <CAS> (1,955)
74431-23-5

>  <URL> (1,955)
http://www.selleckchem.com/products/imipenem.html

$$$$
S3649 Ceftazidime.cdx
csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.3974    7.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919    6.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1185    8.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295    7.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200    6.5516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1139    5.8748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214    7.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185   10.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7194    8.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    5.5617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    6.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089    8.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262   10.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013   10.7808    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0617    5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    7.9724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0517    4.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4241    7.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    6.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    8.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6893    3.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4040    5.2891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4205    3.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5234    2.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7663    6.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    6.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4609    1.6105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1186    7.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2938    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1086    6.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4609    6.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7462    4.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5269    8.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2654    7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,956)
1956

>  <Formula> (1,956)
C22H22N6O7S2

>  <MolWeight> (1,956)
546.57608

>  <Cat> (1,956)
S3649

>  <Name> (1,956)
Ceftazidime

>  <Synonyms> (1,956)
N/A

>  <Target> (1,956)
Antifection

>  <Form> (1,956)
inner salt

>  <CAS> (1,956)
72558-82-8

>  <URL> (1,956)
http://www.selleckchem.com/products/ceftazidime.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.3495    7.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646    8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513    8.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    6.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2889    9.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    6.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469   10.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    7.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    5.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    5.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838   10.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6856    9.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8779    7.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455   10.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   10.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    8.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324    4.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4826    8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   12.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   10.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    3.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    1.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.3929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,957)
1957

>  <Formula> (1,957)
C19H23Cl2N5O2

>  <MolWeight> (1,957)
424.32422

>  <Cat> (1,957)
S3662

>  <Name> (1,957)
Pirenzepine dihydrochloride

>  <Synonyms> (1,957)
N/A

>  <Target> (1,957)
AChR

>  <Form> (1,957)
dihydrochloride

>  <CAS> (1,957)
29868-97-1

>  <URL> (1,957)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

$$$$
S3669 Carmustine.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,958)
1958

>  <Formula> (1,958)
C5H9Cl2N3O2

>  <MolWeight> (1,958)
214.04986

>  <Cat> (1,958)
S3669

>  <Name> (1,958)
Carmustine

>  <Synonyms> (1,958)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (1,958)
Others

>  <Form> (1,958)
free base

>  <CAS> (1,958)
154-93-8

>  <URL> (1,958)
http://www.selleckchem.com/products/carmustine.html

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/10092410252D

 48 50  0  0  0  0  0  0  0  0999 V2000
    9.7442    7.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7442    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562    5.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1707    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1707    7.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562    8.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    5.8964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3251    7.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    8.1621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562    9.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4317    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7865    0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5013    1.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6066    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    1.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4317    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7437   10.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313    9.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189   10.5292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    9.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312    5.6303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    6.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    5.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8945    6.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    7.0333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    7.5457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    5.1208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8725    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    4.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    1.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.4476    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8725    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7725    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8725    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    1.1579    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.9601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9997    0.8202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  1  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 45  1  0  0  0  0
 37 47  1  0  0  0  0
 37 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 34 35  1  0  0  0  0
 39 40  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,959)
1959

>  <Formula> (1,959)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (1,959)
864.2865126

>  <Cat> (1,959)
S3737

>  <Name> (1,959)
Cangrelor Tetrasodium

>  <Synonyms> (1,959)
AR-C69931MX

>  <Target> (1,959)
P2Y12 receptor

>  <Form> (1,959)
tetrasodium salt

>  <CAS> (1,959)
163706-36-3

>  <URL> (1,959)
http://www.selleckchem.com/products/cangrelor-tetrasodium.html

$$$$
S3721 Bilastine.cdx
csChFnd80/10092410252D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.5408    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    1.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    3.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4626    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461    2.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0722    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    3.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674    2.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3674    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489    3.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1579    2.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9577    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9579    2.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8526    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    3.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    6.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852    5.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115    6.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641    8.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8626    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5626    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5626    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
 16  3  1  0  0  0  0
 22  4  1  0  0  0  0
  5  4  2  0  0  0  0
 23  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
 17  7  1  0  0  0  0
  7 15  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
  9 13  1  0  0  0  0
  9 12  2  0  0  0  0
 15 10  1  0  0  0  0
 14 11  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 25 16  1  0  0  0  0
 21 17  1  0  0  0  0
 18 21  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,960)
1960

>  <Formula> (1,960)
C28H37N3O3

>  <MolWeight> (1,960)
463.61168

>  <Cat> (1,960)
S3721

>  <Name> (1,960)
Bilastine

>  <Synonyms> (1,960)
N/A

>  <Target> (1,960)
H1 receptor

>  <Form> (1,960)
free base

>  <CAS> (1,960)
202189-78-4

>  <URL> (1,960)
http://www.selleckchem.com/products/bilastine.html

$$$$
S3642 Cesium chloride.cdx
csChFnd80/10092410252D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cs  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (1,961)
1961

>  <Formula> (1,961)
ClCs

>  <MolWeight> (1,961)
168.35845

>  <Cat> (1,961)
S3642

>  <Name> (1,961)
Cesium chloride

>  <Synonyms> (1,961)
CsCl

>  <Target> (1,961)
Others

>  <Form> (1,961)
inorganic salt

>  <CAS> (1,961)
7647-17-8

>  <URL> (1,961)
http://www.selleckchem.com/products/cesium-chloride.html

$$$$
S3738 Travoprost.cdx
csChFnd80/10092410252D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.6979    7.7081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2386    6.3818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5798    8.5506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0367    8.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    6.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0490    5.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    7.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041    9.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    7.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    4.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7143    8.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363    4.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    2.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0531    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546    3.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3680   10.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339    3.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067   11.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6386    2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4271    4.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216   12.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   10.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217    4.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3604   12.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6248    3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8400    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3843   11.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6752   14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,962)
1962

>  <Formula> (1,962)
C26H35F3O6

>  <MolWeight> (1,962)
500.5477096

>  <Cat> (1,962)
S3738

>  <Name> (1,962)
Travoprost

>  <Synonyms> (1,962)
Travoprostum

>  <Target> (1,962)
 Prostaglandin F receptor

>  <Form> (1,962)
free base

>  <CAS> (1,962)
157283-68-6

>  <URL> (1,962)
http://www.selleckchem.com/products/travoprost.html

$$$$
COTI-2.cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,963)
1963

>  <Formula> (1,963)
C19H22N6S

>  <MolWeight> (1,963)
366.48318

>  <Cat> (1,963)
S8580

>  <Name> (1,963)
COTI-2

>  <Synonyms> (1,963)
N/A

>  <Target> (1,963)
p53 mutants

>  <Form> (1,963)
free base

>  <CAS> (1,963)
1039455-84-9

>  <URL> (1,963)
http://www.selleckchem.com/products/coti-2.html

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/10092410252D

 12 10  0  0  0  0  0  0  0  0999 V2000
    7.2632    1.3510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    0.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    2.0503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8279    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140    1.2993    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
A   12
?0.5Ca2+?
M  END
>  <Mol_ID> (1,964)
1964

>  <Formula> (1,964)
C5H10NO4RS-

>  <MolWeight> (1,964)
180.2022

>  <Cat> (1,964)
S3748

>  <Name> (1,964)
Acamprosate CalciuM

>  <Synonyms> (1,964)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate

>  <Target> (1,964)
GABA Receptor

>  <Form> (1,964)
calcium salt

>  <CAS> (1,964)
77337-73-6

>  <URL> (1,964)
http://www.selleckchem.com/products/acamprosate-calcium.html

$$$$
S3749 Calcium gluconate.cdx
csChFnd80/10092410252D

 28 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.1521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3475    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3475    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1351    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9227    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7102    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    4.5549    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,965)
1965

>  <Formula> (1,965)
C12H24CaO15

>  <MolWeight> (1,965)
448.38796

>  <Cat> (1,965)
S3749

>  <Name> (1,965)
Calcium gluconate

>  <Synonyms> (1,965)
Calcarea gluconica, Calcium gluconate anhydrous, Calcium D-gluconate, Calciofon, Glucobiogen

>  <Target> (1,965)
Others

>  <Form> (1,965)
calcium salt, hydrate

>  <CAS> (1,965)
66905-23-5

>  <URL> (1,965)
http://www.selleckchem.com/products/calcium-gluconate.html

$$$$
octocrylene.cdx
csChFnd80/10092410252D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    6.0511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0854    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1781    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5733    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  1  0  0  0  0
 17 19  3  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,966)
1966

>  <Formula> (1,966)
C24H27NO2

>  <MolWeight> (1,966)
361.47668

>  <Cat> (1,966)
S1750

>  <Name> (1,966)
Octocrylene

>  <Synonyms> (1,966)
N/A

>  <Target> (1,966)
Others

>  <Form> (1,966)
free base

>  <CAS> (1,966)
6197-30-4

>  <URL> (1,966)
http://www.selleckchem.com/products/octocrylene.html

$$$$
S3798 L-Citrulline.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,967)
1967

>  <Formula> (1,967)
C6H13N3O3

>  <MolWeight> (1,967)
175.18572

>  <Cat> (1,967)
S3798

>  <Name> (1,967)
L-Citrulline

>  <Synonyms> (1,967)
N/A

>  <Target> (1,967)
Others

>  <Form> (1,967)
free base

>  <CAS> (1,967)
372-75-8

>  <URL> (1,967)
http://www.selleckchem.com/products/l-citrulline.html

$$$$
S3681.cdx
csChFnd80/10092410252D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.1163    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6876    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    5.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9258    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1595    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5979    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7836    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0076    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028    2.1107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4460    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1929    0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8651    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3036    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 14  1  6  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,968)
1968

>  <Formula> (1,968)
C31H52O3

>  <MolWeight> (1,968)
472.74278

>  <Cat> (1,968)
S3681

>  <Name> (1,968)
Vitamin E Acetate

>  <Synonyms> (1,968)
Tocopherol acetate

>  <Target> (1,968)
Others

>  <Form> (1,968)
free base

>  <CAS> (1,968)
58-95-7

>  <URL> (1,968)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S4810 Glycylglycine.cdx
csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,969)
1969

>  <Formula> (1,969)
C4H8N2O3

>  <MolWeight> (1,969)
132.11792

>  <Cat> (1,969)
S4810

>  <Name> (1,969)
Glycylglycine

>  <Synonyms> (1,969)
Diglycine, Diglycocoll, Glycine dipeptide, N-Glycylglycine

>  <Target> (1,969)
Others

>  <Form> (1,969)
free base

>  <CAS> (1,969)
556-50-3

>  <URL> (1,969)
http://www.selleckchem.com/products/glycylglycine.html

$$$$
S4811 VitaMin U.cdx
csChFnd80/10092410252D

 11  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.3690    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,970)
1970

>  <Formula> (1,970)
C6H14ClNO2S

>  <MolWeight> (1,970)
199.69886

>  <Cat> (1,970)
S4811

>  <Name> (1,970)
VitaMin U

>  <Synonyms> (1,970)
Methylmethioninesulfonium Chloride, Cabagin-U, Smethylmethionine

>  <Target> (1,970)
Others

>  <Form> (1,970)
chloride

>  <CAS> (1,970)
582174

>  <URL> (1,970)
http://www.selleckchem.com/products/vitamin-u.html

$$$$
S5108 Tylosin.cdx
csChFnd80/10092410252D

 64 67  0  0  0  0  0  0  0  0999 V2000
   16.1347    8.0947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3658    6.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5464    7.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4237    8.6384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372   11.1621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4319   11.8722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    9.7559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9551    6.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3003    9.7201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5271    9.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8301    2.2466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4319    9.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   11.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3108    4.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0952    9.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6847    7.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0163    3.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4204    3.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0769    5.8607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4580    6.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9414    1.3838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8899    6.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    9.7559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0952    7.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4783    5.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    9.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2371    1.9301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4796    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3003   11.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7062   13.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   13.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    7.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010   11.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1166   11.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062   11.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    9.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8551    8.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1381   13.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0691    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6847    9.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   15.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6014   10.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7753   13.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   13.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3082    0.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3218    6.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5629   13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5305    2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5271   11.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8935    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3597    1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    6.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   11.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0301    9.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9930    7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3576   13.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   11.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   13.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404    5.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  8  1  1  0  0  0
 10  1  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  1  1  0  0  0
  4 42  1  6  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  5 43  1  1  0  0  0
  6 45  1  1  0  0  0
  6 13  1  0  0  0  0
  7 36  1  6  0  0  0
 12  7  1  0  0  0  0
 19  8  1  0  0  0  0
  9 10  1  6  0  0  0
 15  9  1  0  0  0  0
 29  9  1  0  0  0  0
 11 17  1  0  0  0  0
 11 46  1  6  0  0  0
 11 51  1  1  0  0  0
 11 21  1  0  0  0  0
 23 12  1  0  0  0  0
 13 23  1  0  0  0  0
 13 47  1  1  0  0  0
 14 25  1  6  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 24 15  1  0  0  0  0
 15 52  1  6  0  0  0
 16 22  1  0  0  0  0
 20 16  1  0  0  0  0
 40 16  2  0  0  0  0
 27 18  1  0  0  0  0
 19 54  1  1  0  0  0
 32 20  1  0  0  0  0
 21 27  1  0  0  0  0
 21 48  1  6  0  0  0
 22 24  1  0  0  0  0
 23 55  1  6  0  0  0
 24 49  1  6  0  0  0
 26 32  1  0  0  0  0
 26 39  1  1  0  0  0
 26 28  1  0  0  0  0
 27 56  1  1  0  0  0
 28 33  2  0  0  0  0
 34 29  1  0  0  0  0
 29 53  1  6  0  0  0
 30 31  1  0  0  0  0
 35 30  2  0  0  0  0
 31 38  1  0  0  0  0
 41 31  2  0  0  0  0
 32 57  1  6  0  0  0
 33 35  1  0  0  0  0
 58 33  1  0  0  0  0
 38 34  1  0  0  0  0
 36 39  1  0  0  0  0
 59 37  1  0  0  0  0
 60 37  1  0  0  0  0
 38 61  1  6  0  0  0
 62 43  1  0  0  0  0
 44 50  2  0  0  0  0
 63 45  1  0  0  0  0
 50 53  1  0  0  0  0
 64 57  1  0  0  0  0
M  END
>  <Mol_ID> (1,971)
1971

>  <Formula> (1,971)
C46H77NO17

>  <MolWeight> (1,971)
916.10008

>  <Cat> (1,971)
S5108

>  <Name> (1,971)
Tylosin

>  <Synonyms> (1,971)
Fradizine, Tylocine, Tylosine, Tylosin A

>  <Target> (1,971)
Antifection

>  <Form> (1,971)
free base

>  <CAS> (1,971)
1401-69-0

>  <URL> (1,971)
http://www.selleckchem.com/products/tylosin.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,972)
1972

>  <Formula> (1,972)
C7H14N2O3

>  <MolWeight> (1,972)
174.19766

>  <Cat> (1,972)
S3852

>  <Name> (1,972)
L-Theanine

>  <Synonyms> (1,972)
N/A

>  <Target> (1,972)
Others

>  <Form> (1,972)
free base

>  <CAS> (1,972)
3081-61-6

>  <URL> (1,972)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5143 Citropten.cdx
csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,973)
1973

>  <Formula> (1,973)
C11H10O4

>  <MolWeight> (1,973)
206.1947

>  <Cat> (1,973)
S5143

>  <Name> (1,973)
Citropten

>  <Synonyms> (1,973)
 5,7-Dimethoxycoumarin, Citroptene, Limettin, Limetin

>  <Target> (1,973)
Others

>  <Form> (1,973)
free base

>  <CAS> (1,973)
487-06-9

>  <URL> (1,973)
http://www.selleckchem.com/products/citropten.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/10092410252D

 42 46  0  0  0  0  0  0  0  0999 V2000
    4.6693    8.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    7.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346    6.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    7.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    9.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566   10.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072   11.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2175   10.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4334   11.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8851   12.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892   12.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731   10.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4789    9.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7162    8.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5057    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8069    7.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7896    8.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9465    5.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    4.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3102    5.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1236    4.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6650    3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0525    3.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418    5.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6389   13.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053   13.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0003   13.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    9.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    6.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    6.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    6.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    4.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9187    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568    2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8512    2.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9473    6.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9473    5.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9004    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
  3 24  2  0  0  0  0
 24 21  1  0  0  0  0
 11 26  1  0  0  0  0
 25 10  1  0  0  0  0
 25 27  2  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 23 39  1  0  0  0  0
 16 40  1  0  0  0  0
 40 41  2  0  0  0  0
 17 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,974)
1974

>  <Formula> (1,974)
C34H34N4O4

>  <MolWeight> (1,974)
562.65816

>  <Cat> (1,974)
S5145

>  <Name> (1,974)
Protoporphyrin IX

>  <Synonyms> (1,974)
PPIX

>  <Target> (1,974)
Others

>  <Form> (1,974)
free base

>  <CAS> (1,974)
553-12-8

>  <URL> (1,974)
http://www.selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6448    4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    5.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    4.1826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    7.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    3.4870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1343    3.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1393    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3542    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,975)
1975

>  <Formula> (1,975)
C16H20N2O4S2

>  <MolWeight> (1,975)
368.471

>  <Cat> (1,975)
S5141

>  <Name> (1,975)
Pyrithioxin

>  <Synonyms> (1,975)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (1,975)
Others

>  <Form> (1,975)
free base

>  <CAS> (1,975)
1098-97-1

>  <URL> (1,975)
http://www.selleckchem.com/products/pyrithioxin.html

$$$$
S5157 Thymol.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,976)
1976

>  <Formula> (1,976)
C10H14O

>  <MolWeight> (1,976)
150.21756

>  <Cat> (1,976)
S5157

>  <Name> (1,976)
Thymol

>  <Synonyms> (1,976)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (1,976)
Others

>  <Form> (1,976)
free base

>  <CAS> (1,976)
89-83-8

>  <URL> (1,976)
http://www.selleckchem.com/products/thymol.html

$$$$

csChFnd80/10092410252D

  1  0  0  0  0  0  0  0  0  0999 V2000
    7.5250   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,977)
1977

>  <Formula> (1,977)
R

>  <Cat> (1,977)
S5132

>  <Name> (1,977)
Casanthranol

>  <Synonyms> (1,977)
N/A

>  <Target> (1,977)
Others

>  <CAS> (1,977)
8024-48-4

>  <URL> (1,977)
http://www.selleckchem.com/products/casanthranol.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,978)
1978

>  <Formula> (1,978)
C3H9NO3S

>  <MolWeight> (1,978)
139.17346

>  <Cat> (1,978)
S5131

>  <Name> (1,978)
Homotaurine

>  <Synonyms> (1,978)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (1,978)
GABA receptor

>  <Form> (1,978)
free base

>  <CAS> (1,978)
3687-18-1

>  <URL> (1,978)
http://www.selleckchem.com/products/homotaurine.html

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/10092410252D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0831    2.9610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3191    3.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8888    3.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0831    1.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3401    5.0074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6321    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    2.9262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8888    5.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321    5.4683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1179    5.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4657    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    4.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4654    3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371    6.7042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1179    7.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4548    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    7.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8528    8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496    8.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688    9.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    7.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932   10.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5263   11.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   11.8374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3130   11.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9720   13.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0419   10.4964    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9504    4.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309    2.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    2.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7608    3.3119    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   17.2400   10.5307    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.0321    5.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 36  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 37  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 38  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 39  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 11 42  1  6  0  0  0
A   40
?xH2O?
M  END
>  <Mol_ID> (1,979)
1979

>  <Formula> (1,979)
C26H44NNaO7RS

>  <MolWeight> (1,979)
537.68483

>  <Cat> (1,979)
S5130

>  <Name> (1,979)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (1,979)
Sodium taurocholate hydrate

>  <Target> (1,979)
Others

>  <Form> (1,979)
sodium salt, hydrate

>  <CAS> (1,979)
345909-26-4

>  <URL> (1,979)
http://www.selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
S4792 N-Acetylneuraminic acid.cdx
csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8715    4.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0765    3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    5.9137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6340    2.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4240    4.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    2.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0767    6.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    8.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    5.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (1,980)
1980

>  <Formula> (1,980)
C11H19NO9

>  <MolWeight> (1,980)
309.26986

>  <Cat> (1,980)
S4792

>  <Name> (1,980)
N-Acetylneuraminic acid

>  <Synonyms> (1,980)
Neu5Ac, NeuAc, Acido aceneuramico, Acide aceneuramique, Acidium aceneuramicum, Sialic acid

>  <Target> (1,980)
Others

>  <Form> (1,980)
free base

>  <CAS> (1,980)
131-48-6

>  <URL> (1,980)
http://www.selleckchem.com/products/n-acetylneuraminic-acid.html

$$$$
S5124 DL-Citrulline.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,981)
1981

>  <Formula> (1,981)
C6H13N3O3

>  <MolWeight> (1,981)
175.18572

>  <Cat> (1,981)
S5124

>  <Name> (1,981)
DL-Citrulline

>  <Synonyms> (1,981)
Citrulline

>  <Target> (1,981)
Others

>  <Form> (1,981)
free base

>  <CAS> (1,981)
627-77-0

>  <URL> (1,981)
http://www.selleckchem.com/products/dl-citrulline.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/10092410252D

 36 37  0  0  0  0  0  0  0  0999 V2000
   17.6717    1.7626    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.6577    7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3408    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,982)
1982

>  <Formula> (1,982)
C20H21CaN7O7

>  <MolWeight> (1,982)
511.50144

>  <Cat> (1,982)
S5136

>  <Name> (1,982)
Calcium folinate

>  <Synonyms> (1,982)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (1,982)
Others

>  <Form> (1,982)
calcium salt

>  <CAS> (1,982)
1492-18-8

>  <URL> (1,982)
http://www.selleckchem.com/products/calcium-folinate.html

$$$$
S4770 Creatine phosphate disodium salt.cdx
csChFnd80/10092410252D

 15 12  0  0  0  0  0  0  0  0999 V2000
    7.1740    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3243    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2367    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9252    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8210    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,983)
1983

>  <Formula> (1,983)
C4H8N3Na2O5P

>  <MolWeight> (1,983)
255.076721

>  <Cat> (1,983)
S4770

>  <Name> (1,983)
Creatine phosphate disodium salt

>  <Synonyms> (1,983)
Phosphocreatine disodium salt

>  <Target> (1,983)
Others

>  <Form> (1,983)
disodium salt

>  <CAS> (1,983)
922-32-7

>  <URL> (1,983)
http://www.selleckchem.com/products/creatine-phosphate-disodium-salt.html

$$$$
S5167 Benzyl cinnamate.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4630    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105    2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    4.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9678    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9960    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,984)
1984

>  <Formula> (1,984)
C16H14O2

>  <MolWeight> (1,984)
238.28116

>  <Cat> (1,984)
S5167

>  <Name> (1,984)
Benzyl cinnamate

>  <Synonyms> (1,984)
Cinnamein, Benzylcinnamoate, Benzyl 3-phenylpropenoate, Cinnamic acid benzyl ester

>  <Target> (1,984)
Others

>  <Form> (1,984)
free base

>  <CAS> (1,984)
103-41-3

>  <URL> (1,984)
http://www.selleckchem.com/products/benzyl-cinnamate.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,985)
1985

>  <Formula> (1,985)
C6H6O4

>  <MolWeight> (1,985)
142.10944

>  <Cat> (1,985)
S5174

>  <Name> (1,985)
Kojic acid

>  <Synonyms> (1,985)
N/A

>  <Target> (1,985)
Tyrosinase

>  <Form> (1,985)
free base

>  <CAS> (1,985)
501-30-4

>  <URL> (1,985)
http://www.selleckchem.com/products/kojic-acid.html

$$$$
S5109 Ademetionine.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.7901    1.7945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1900    1.7860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6320    3.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5008    3.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    3.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9661    3.5399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0937    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2317    3.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068    4.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    6.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8250    7.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4214    7.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129    6.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9202    6.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382    3.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055    0.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    2.5809    0.0000 S   0  3  3  0  0  0  0  0  0  0  0  0
    4.6921    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3500    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    3.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  6  0  0  0
  2 18  1  6  0  0  0
  2  3  1  0  0  0  0
  3  6  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  9  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,986)
1986

>  <Formula> (1,986)
C15H22N6O5S

>  <MolWeight> (1,986)
398.43738

>  <Cat> (1,986)
S5109

>  <Name> (1,986)
Ademetionine

>  <Synonyms> (1,986)
AdoMet, S-Adenosylmethionine, SAMe

>  <Target> (1,986)
Others

>  <Form> (1,986)
inner salt

>  <CAS> (1,986)
29908-03-0

>  <URL> (1,986)
http://www.selleckchem.com/products/ademetionine.html

$$$$
S5112 alpha-Arbutin.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8473    3.4811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8473    2.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6474    1.3781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6474    4.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    2.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4237    3.4811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0474    4.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948    2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    4.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948    3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8947    1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  1  7  1  6  0  0  0
  3  2  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  1  0  0  0
  3  5  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  6  0  0  0
  6 13  1  1  0  0  0
 10  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 18 12  1  0  0  0  0
 17 12  2  0  0  0  0
 19 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,987)
1987

>  <Formula> (1,987)
C12H16O7

>  <MolWeight> (1,987)
272.25124

>  <Cat> (1,987)
S5112

>  <Name> (1,987)
alpha-Arbutin

>  <Synonyms> (1,987)
alpha-Arbutoside, 4-hydroxyphenyl-D-lucopyranoside

>  <Target> (1,987)
Others

>  <Form> (1,987)
free base

>  <CAS> (1,987)
84380-01-8

>  <URL> (1,987)
http://www.selleckchem.com/products/alpha-arbutin.html

$$$$
S5114 Hydroquinine.cdx
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2088    4.9882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9346    4.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5706    5.4706    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.6054    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035    7.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9431    6.7559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0388    8.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2904    5.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5035    9.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    9.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987    3.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 10 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,988)
1988

>  <Formula> (1,988)
C20H26N2O2

>  <MolWeight> (1,988)
326.43264

>  <Cat> (1,988)
S5114

>  <Name> (1,988)
Hydroquinine

>  <Synonyms> (1,988)
Dihydroquinine

>  <Target> (1,988)
Others

>  <Form> (1,988)
free base

>  <CAS> (1,988)
522-66-7

>  <URL> (1,988)
http://www.selleckchem.com/products/hydroquinine.html

$$$$
S5117 Doramectin.cdx
csChFnd80/10092410252D

 69 76  0  0  0  0  0  0  0  0999 V2000
   14.3020    3.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3020    2.0834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5773    4.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0946    4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    4.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9291    1.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773    1.3824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5968    5.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0946    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5968    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    6.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    6.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164    6.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0114    1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    7.7109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9164    7.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9820    8.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773    8.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6899    8.4217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9820    9.8139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5773    9.8626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6899    9.8626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4923    7.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1990    9.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652   10.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9820   11.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020   10.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727   10.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164   10.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4452    9.8139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1990   11.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1141    9.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623    9.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9164   12.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6331    9.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4452   11.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7747   11.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3460    8.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9182    9.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6331    7.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6331   11.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   11.4013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9646    9.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1156    9.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9182    6.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899   10.3171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9126   12.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    7.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1156    7.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   10.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   11.8552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6138   13.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   11.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   13.9456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2273   11.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866   13.2426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4042   15.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9500    4.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773   11.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052   13.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571    8.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   16.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   12.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 63  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 64  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 14  1  1  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 28  1  0  0  0  0
 24 65  1  6  0  0  0
 25 31  1  6  0  0  0
 25 32  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 36 31  1  0  0  0  0
 32 37  1  0  0  0  0
 32 35  2  0  0  0  0
 33 38  1  1  0  0  0
 33 39  1  0  0  0  0
 34 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  6  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  1  0  0  0
 46 51  1  1  0  0  0
 46 49  1  0  0  0  0
 47 52  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  6  0  0  0
 54 53  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  1  0  0  0
 58 61  1  1  0  0  0
 58 59  1  0  0  0  0
 59 62  1  6  0  0  0
 50 66  1  0  0  0  0
 36 67  1  1  0  0  0
 60 68  1  0  0  0  0
 54 69  1  1  0  0  0
M  END
>  <Mol_ID> (1,989)
1989

>  <Formula> (1,989)
C50H74O14

>  <MolWeight> (1,989)
899.11416

>  <Cat> (1,989)
S5117

>  <Name> (1,989)
Doramectin

>  <Synonyms> (1,989)
Cyclohexylavermectin B1, Dectomax

>  <Target> (1,989)
Others

>  <Form> (1,989)
free base

>  <CAS> (1,989)
117704-25-3

>  <URL> (1,989)
http://www.selleckchem.com/products/doramectin.html

$$$$
PF-06651600.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,990)
1990

>  <Formula> (1,990)
C15H19N5O

>  <MolWeight> (1,990)
285.34426

>  <Cat> (1,990)
S8538

>  <Name> (1,990)
PF-06651600

>  <Synonyms> (1,990)
N/A

>  <Target> (1,990)
JAK3 

>  <Form> (1,990)
free base

>  <CAS> (1,990)
1792180-81-4

>  <URL> (1,990)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,991)
1991

>  <Formula> (1,991)
C10H12O5

>  <MolWeight> (1,991)
212.19928

>  <Cat> (1,991)
S5113

>  <Name> (1,991)
Propyl gallate

>  <Synonyms> (1,991)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (1,991)
Others

>  <Form> (1,991)
free base

>  <CAS> (1,991)
121-79-9

>  <URL> (1,991)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5163 7-Methoxycoumarin.cdx
csChFnd80/10092410252D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    0.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,992)
1992

>  <Formula> (1,992)
C10H8O3

>  <MolWeight> (1,992)
176.16872

>  <Cat> (1,992)
S5163

>  <Name> (1,992)
7-Methoxycoumarin

>  <Synonyms> (1,992)
Herniarin, Herniarine

>  <Target> (1,992)
Others

>  <Form> (1,992)
free base

>  <CAS> (1,992)
531-59-9

>  <URL> (1,992)
http://www.selleckchem.com/products/7-methoxycoumarin.html

$$$$
S5126 Aleuritic Acid.cdx
csChFnd80/10092410252D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,993)
1993

>  <Formula> (1,993)
C16H32O5

>  <MolWeight> (1,993)
304.42228

>  <Cat> (1,993)
S5126

>  <Name> (1,993)
Aleuritic Acid

>  <Synonyms> (1,993)
Aleuritolic acid, 9,10,16-trihydroxy-palmitic acid

>  <Target> (1,993)
Others

>  <Form> (1,993)
free base

>  <CAS> (1,993)
533-87-9

>  <URL> (1,993)
http://www.selleckchem.com/products/aleuritic-acid.html

$$$$
S5134 D(-)-Arabinose.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6383    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2182    3.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4338    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6422    3.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    4.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,994)
1994

>  <Formula> (1,994)
C5H10O5

>  <MolWeight> (1,994)
150.1299

>  <Cat> (1,994)
S5134

>  <Name> (1,994)
D(-)-Arabinose

>  <Synonyms> (1,994)
D-arabinose

>  <Target> (1,994)
Others

>  <Form> (1,994)
free base

>  <CAS> (1,994)
28697-53-2

>  <URL> (1,994)
http://www.selleckchem.com/products/d-arabinose.html

$$$$

csChFnd80/10092410252D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,995)
1995

>  <Formula> (1,995)
R

>  <Cat> (1,995)
S5106

>  <Name> (1,995)
Lanolin

>  <Synonyms> (1,995)
wool wax, wool grease

>  <Target> (1,995)
Others

>  <CAS> (1,995)
8006-54-0

>  <URL> (1,995)
http://www.selleckchem.com/products/lanolin.html

$$$$
S4821 Glycine.cdx
csChFnd80/10092410252D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4255    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,996)
1996

>  <Formula> (1,996)
C2H5NO2

>  <MolWeight> (1,996)
75.0666

>  <Cat> (1,996)
S4821

>  <Name> (1,996)
Glycine

>  <Synonyms> (1,996)
 2-Aminoacetic acid, Aminoacetic acid, Glycocoll

>  <Target> (1,996)
Others

>  <Form> (1,996)
free base

>  <CAS> (1,996)
56-40-6

>  <URL> (1,996)
http://www.selleckchem.com/products/glycine.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/10092410252D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6329    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    4.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,997)
1997

>  <Formula> (1,997)
C22H24N2O8

>  <MolWeight> (1,997)
444.43456

>  <Cat> (1,997)
S5159

>  <Name> (1,997)
Doxycycline

>  <Synonyms> (1,997)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (1,997)
Antifection

>  <Form> (1,997)
free base

>  <CAS> (1,997)
564-25-0

>  <URL> (1,997)
http://www.selleckchem.com/products/doxycycline.html

$$$$
S5164 Chlorotetracycline.cdx
csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2669    2.7467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2669    4.1797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4823    2.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0615    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428    5.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.7467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8463    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    6.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8595    2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6359    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    0.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.6358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    1.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    4.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1173    4.1627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9196    6.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3 29  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  1  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 19  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 15 32  1  1  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,998)
1998

>  <Formula> (1,998)
C22H23ClN2O8

>  <MolWeight> (1,998)
478.87962

>  <Cat> (1,998)
S5164

>  <Name> (1,998)
Chlorotetracycline

>  <Synonyms> (1,998)
N/A

>  <Target> (1,998)
Others

>  <Form> (1,998)
free base

>  <CAS> (1,998)
57-62-5

>  <URL> (1,998)
http://www.selleckchem.com/products/chlorotetracycline.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0564    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1199    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3324    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9075    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  5  4  2  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 26 15  1  0  0  0  0
 16 17  1  0  0  0  0
 29 16  1  0  0  0  0
 17 27  1  0  0  0  0
 18 26  1  0  0  0  0
 28 18  1  0  0  0  0
 19 28  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 21  1  0  0  0  0
 22 23  1  0  0  0  0
 25 22  1  0  0  0  0
 24 25  1  0  0  0  0
 27 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,999)
1999

>  <Formula> (1,999)
C25H39NO3

>  <MolWeight> (1,999)
401.58206

>  <Cat> (1,999)
S4930

>  <Name> (1,999)
Cetilistat

>  <Synonyms> (1,999)
ATL962

>  <Target> (1,999)
pancreatic lipase

>  <Form> (1,999)
free base

>  <CAS> (1,999)
282526-98-1

>  <URL> (1,999)
http://www.selleckchem.com/products/cetilistat.html

$$$$
S5033 Terconazole.cdx
csChFnd80/10092410252D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.3228    6.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2596    5.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4554    7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3860    5.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3091    9.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3877   11.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6228    8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    3.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8270    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3495    9.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    2.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801   11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    9.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6290    6.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2534    7.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332    3.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4576    4.1456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    6.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5658    5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    5.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0699    2.6469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  6  0  0  0
  9  2  1  0  0  0  0
 14  2  2  0  0  0  0
  5  3  1  0  0  0  0
 17  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 13  2  0  0  0  0
  6 12  1  0  0  0  0
 22  7  1  0  0  0  0
  8 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 27  9  1  0  0  0  0
 12 10  2  0  0  0  0
 11 21  1  0  0  0  0
 26 11  1  0  0  0  0
 20 11  1  0  0  0  0
 29 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 24 16  2  0  0  0  0
 17 31  1  1  0  0  0
 17 22  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 33  2  0  0  0  0
 24 32  1  0  0  0  0
 25 29  2  0  0  0  0
 34 25  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 28 31  1  0  0  0  0
 30 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,000)
2000

>  <Formula> (2,000)
C26H31Cl2N5O3

>  <MolWeight> (2,000)
532.46204

>  <Cat> (2,000)
S5033

>  <Name> (2,000)
Terconazole

>  <Synonyms> (2,000)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol 

>  <Target> (2,000)
Anti-infection

>  <Form> (2,000)
free base

>  <CAS> (2,000)
67915-31-5

>  <URL> (2,000)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/10092410252D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    9.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   11.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   10.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   11.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0900   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0456   12.7720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3834   13.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    4.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
 28 31  1  1  0  0  0
 28 30  1  0  0  0  0
 30 32  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,001)
2001

>  <Formula> (2,001)
C27H33NO10S

>  <MolWeight> (2,001)
563.61662

>  <Cat> (2,001)
S5049

>  <Name> (2,001)
Thiocolchicoside

>  <Synonyms> (2,001)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (2,001)
GABA Receptor

>  <CAS> (2,001)
602-41-5

>  <URL> (2,001)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
S5025 Efinaconazole.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.8724    4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    6.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    7.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    8.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    7.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    6.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    2.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2586    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1444    3.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    5.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    4.6187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    1.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 13  1  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  6  0  0  0
M  END
>  <Mol_ID> (2,002)
2002

>  <Formula> (2,002)
C18H22F2N4O

>  <MolWeight> (2,002)
348.3902864

>  <Cat> (2,002)
S5025

>  <Name> (2,002)
Efinaconazole

>  <Synonyms> (2,002)
KP-103

>  <Target> (2,002)
Anti-infection

>  <Form> (2,002)
free base

>  <CAS> (2,002)
164650-44-6

>  <URL> (2,002)
http://selleckchem.com/products/efinaconazole.html

$$$$
S5030 Dihydralazine sulphate.cdx
csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5819    2.2051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2819    3.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  2  0  0  0  0
 13 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,003)
2003

>  <Formula> (2,003)
C8H12N6O4S

>  <MolWeight> (2,003)
288.28368

>  <Cat> (2,003)
S5030

>  <Name> (2,003)
Dihydralazine sulphate

>  <Synonyms> (2,003)
Nepresol; Depressan; 1,4-Dihydrazinophthalazine sulfate; Hydralazine sulfate

>  <Target> (2,003)
Others

>  <CAS> (2,003)
7327-87-9

>  <URL> (2,003)
http://selleckchem.com/products/dihydralazine-sulphate.html

$$$$
S5031 Sulfaquinoxaline sodium.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,004)
2004

>  <Formula> (2,004)
C14H11N4NaO2S

>  <MolWeight> (2,004)
322.31751

>  <Cat> (2,004)
S5031

>  <Name> (2,004)
Sulfaquinoxaline sodium

>  <Synonyms> (2,004)
SQ-Na

>  <Target> (2,004)
Anti-infection

>  <Form> (2,004)
sodium salt

>  <CAS> (2,004)
967-80-6

>  <URL> (2,004)
http://selleckchem.com/products/sulfaquinoxaline-sodium.html

$$$$
S5055 Milbemycin Oxime.cdx
csChFnd80/10092410252D

 44 47  0  0  0  0  0  0  0  0999 V2000
    6.0419    4.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8015    4.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8015    2.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2024    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   10.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2024    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    4.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    9.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024   11.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    8.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0419    0.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9237   10.5236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4407   11.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9237   11.9641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4407    8.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832   12.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   10.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015   11.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2424    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    9.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4029    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    9.7634    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   12.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0840   12.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    1.4405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    5.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620   11.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220    7.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3353    4.2922    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  1  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2 26  1  6  0  0  0
  3  4  1  0  0  0  0
  9  3  1  0  0  0  0
  3 40  1  6  0  0  0
  4  8  1  0  0  0  0
 16  4  2  0  0  0  0
 11  5  1  0  0  0  0
 20  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  1  6  0  0  0
  7 27  1  1  0  0  0
 35  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 19 10  2  0  0  0  0
 15 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 43  1  6  0  0  0
 24 15  1  0  0  0  0
 33 16  1  0  0  0  0
 18 28  1  0  0  0  0
 18 36  1  1  0  0  0
 21 19  1  0  0  0  0
 29 21  2  0  0  0  0
 31 22  1  0  0  0  0
 22 23  2  0  0  0  0
 37 22  1  0  0  0  0
 23 32  1  0  0  0  0
 25 24  1  0  0  0  0
 25 42  1  6  0  0  0
 32 25  1  0  0  0  0
 30 27  1  0  0  0  0
 28 30  1  0  0  0  0
 28 38  1  6  0  0  0
 34 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 39  1  6  0  0  0
A   36
R
A   44
R=CH3(80%);R=CH2CH3(20%)
M  END
>  <Mol_ID> (2,005)
2005

>  <Formula> (2,005)
C30H40NO7R2

>  <MolWeight> (2,005)
526.6411

>  <Cat> (2,005)
S5055

>  <Name> (2,005)
Milbemycin Oxime

>  <Synonyms> (2,005)
N/A

>  <Target> (2,005)
Anti-infection

>  <CAS> (2,005)
129496-10-2

>  <URL> (2,005)
http://selleckchem.com/products/milbemycin-oxime.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/10092410252D

 40 40  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    4.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6927    4.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5943    5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943    5.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2960    6.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    5.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960    6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943    5.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5943    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943    1.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2960    2.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943    1.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
  4  6  1  0  0  0  0
  6  5  2  0  0  0  0
 14  5  1  0  0  0  0
 17  6  1  0  0  0  0
 13  7  2  0  0  0  0
 16  7  1  0  0  0  0
 15  8  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  2  0  0  0  0
 20 11  1  0  0  0  0
 12 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 20 17  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 24 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,006)
2006

>  <Formula> (2,006)
C25H27N5O10

>  <MolWeight> (2,006)
557.50938

>  <Cat> (2,006)
S5059

>  <Name> (2,006)
Pixantrone Maleate

>  <Synonyms> (2,006)
BBR-2778

>  <Target> (2,006)
Topoisomerase

>  <Form> (2,006)
dimaleate

>  <CAS> (2,006)
144675-97-8

>  <URL> (2,006)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5070 Mupirocin calcium.cdx
csChFnd80/10092410252D

 77 78  0  0  0  0  0  0  0  0999 V2000
   10.6352   18.8763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2313   19.0881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1219   20.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6352   17.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7778   17.7738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8567   16.7713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4030   17.5093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6942   16.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0957   17.4767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8598   15.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446   16.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865   18.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2613   16.7910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0957   18.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0786   14.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2549   15.3910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.6876   15.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8961   14.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6876   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1105   15.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1105   16.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7470   14.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7470   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5347   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3223   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1098   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8974   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6849    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6849    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,007)
2007

>  <Formula> (2,007)
C52H90CaO20

>  <MolWeight> (2,007)
1075.337

>  <Cat> (2,007)
S5070

>  <Name> (2,007)
Mupirocin calcium

>  <Synonyms> (2,007)
pseudomonic acid A

>  <Target> (2,007)
Anti-infection

>  <Form> (2,007)
calcium salt dihydrate

>  <CAS> (2,007)
115074-43-6

>  <URL> (2,007)
http://selleckchem.com/products/mupirocin-calcium.html

$$$$
S5076 Xipamide.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,008)
2008

>  <Formula> (2,008)
C15H15ClN2O4S

>  <MolWeight> (2,008)
354.8086

>  <Cat> (2,008)
S5076

>  <Name> (2,008)
Xipamide

>  <Synonyms> (2,008)
N/A

>  <Target> (2,008)
Others

>  <Form> (2,008)
free base

>  <CAS> (2,008)
14293-44-8

>  <URL> (2,008)
http://selleckchem.com/products/xipamide.html

$$$$
S5083 Lentinan.cdx
csChFnd80/10092410252D

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 28 34  1  0  0  0  0
 40 48  1  0  0  0  0
 46 52  1  0  0  0  0
 61 63  1  0  0  0  0
 70 72  1  0  0  0  0
 59 77  1  1  0  0  0
 77 78  1  0  0  0  0
 53 65  1  0  0  0  0
 50 79  1  0  0  0  0
A   80
n
A   81
n
M  END
>  <Mol_ID> (2,009)
2009

>  <Formula> (2,009)
C42H70O35R2

>  <MolWeight> (2,009)
1134.9842

>  <Cat> (2,009)
S5083

>  <Name> (2,009)
Lentinan

>  <Synonyms> (2,009)
A823605, Bromoduline

>  <Target> (2,009)
Immunology & Inflammation related

>  <CAS> (2,009)
37339-90-5

>  <URL> (2,009)
http://selleckchem.com/products/lentinan.html

$$$$
S5085 Azamethiphos.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6414    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    2.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    3.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520    1.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916    4.1332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486    5.4565    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    4.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    6.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8377    3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,010)
2010

>  <Formula> (2,010)
C9H10ClN2O5PS

>  <MolWeight> (2,010)
324.677861

>  <Cat> (2,010)
S5085

>  <Name> (2,010)
Azamethiphos

>  <Synonyms> (2,010)
N/A

>  <Target> (2,010)
Others

>  <Form> (2,010)
free base

>  <CAS> (2,010)
35575-96-3

>  <URL> (2,010)
http://selleckchem.com/products/azamethiphos.html

$$$$
S5086 p-Anisaldehyde.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8879    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    1.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761    2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    0.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,011)
2011

>  <Formula> (2,011)
C8H8O2

>  <MolWeight> (2,011)
136.14792

>  <Cat> (2,011)
S5086

>  <Name> (2,011)
p-Anisaldehyde

>  <Synonyms> (2,011)
4-Methoxybenzaldehyde, Anisaldehyde, Anisic aldehyde, P-Methoxybenzaldehyde, 4-Anisaldehyde

>  <Target> (2,011)
Anti-infection

>  <Form> (2,011)
free base

>  <CAS> (2,011)
123-11-5

>  <URL> (2,011)
http://selleckchem.com/products/p-anisaldehyde.html

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0624    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,012)
2012

>  <Formula> (2,012)
C12H20O2

>  <MolWeight> (2,012)
196.286

>  <Cat> (2,012)
S5091

>  <Name> (2,012)
Geranyl acetate

>  <Synonyms> (2,012)
Geraniol acetate, Geranyl ethanoate

>  <Target> (2,012)
Others

>  <Form> (2,012)
free base

>  <CAS> (2,012)
105-87-3

>  <URL> (2,012)
http://selleckchem.com/products/geranyl-acetate.html

$$$$
S5096 SulfadiMethoxine sodiuM.cdx
csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5220    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096    3.7009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5220    1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    3.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    2.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    4.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    4.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9469    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096    1.2761    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.9469    1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    3.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    1.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1593    0.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    4.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,013)
2013

>  <Formula> (2,013)
C12H13N4NaO4S

>  <MolWeight> (2,013)
332.31079

>  <Cat> (2,013)
S5096

>  <Name> (2,013)
SulfadiMethoxine sodium

>  <Synonyms> (2,013)
Sulfadimethoxydiazine sodium

>  <Target> (2,013)
Anti-infection

>  <Form> (2,013)
sodium salt

>  <CAS> (2,013)
1037-50-9

>  <URL> (2,013)
http://selleckchem.com/products/sulfadiMethoxine-sodium.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    2.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,014)
2014

>  <Formula> (2,014)
C13H16N4O2

>  <MolWeight> (2,014)
260.29174

>  <Cat> (2,014)
S5200

>  <Name> (2,014)
Diaveridine

>  <Synonyms> (2,014)
AI3-23935, CCRIS-3784

>  <Target> (2,014)
DHFR

>  <Form> (2,014)
free base

>  <CAS> (2,014)
5355-16-8

>  <URL> (2,014)
http://selleckchem.com/products/diaveridine.html

$$$$
S5206 Benzylpenicillin potassiuM.cdx
csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.7096    2.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    4.1774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0172    2.3289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3648    2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663    4.1778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0489    4.5954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4260    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    5.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9275    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253    4.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7783    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0241    4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    3.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    6.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    6.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    5.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0929    0.6259    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,015)
2015

>  <Formula> (2,015)
C16H17KN2O4S

>  <MolWeight> (2,015)
372.48048

>  <Cat> (2,015)
S5206

>  <Name> (2,015)
Benzylpenicillin potassium

>  <Synonyms> (2,015)
Penicillin G potassium

>  <Target> (2,015)
Anti-infection

>  <Form> (2,015)
potassium salt

>  <CAS> (2,015)
113-98-4

>  <URL> (2,015)
http://selleckchem.com/products/benzylpenicillin-potassium.html

$$$$
S5208 Ciprofloxacin hydrochloride hydrate.cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    5.4045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    4.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    1.5764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,016)
2016

>  <Formula> (2,016)
C17H21ClFN3O4

>  <MolWeight> (2,016)
385.8177432

>  <Cat> (2,016)
S5208

>  <Name> (2,016)
Ciprofloxacin hydrochloride hydrate

>  <Synonyms> (2,016)
Ciloxan, Ceprimax, Oftacilox

>  <Target> (2,016)
Anti-infection

>  <Form> (2,016)
hydrochloride hydrate

>  <CAS> (2,016)
86393-32-0

>  <URL> (2,016)
http://selleckchem.com/products/ciprofloxacin-hydrochloride-hydrate.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0541    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    4.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092    0.4160    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  5 24  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (2,017)
2017

>  <Formula> (2,017)
C15H17FN4O3R

>  <MolWeight> (2,017)
320.3188832

>  <Cat> (2,017)
S5209

>  <Name> (2,017)
Enoxacin Sesquihydrate

>  <Synonyms> (2,017)
Enoxacin hydrate

>  <Target> (2,017)
Anti-infection

>  <Form> (2,017)
sesquihydrate

>  <CAS> (2,017)
84294-96-2

>  <URL> (2,017)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
S5210 Sulfamethazine Sodium Salt.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,018)
2018

>  <Formula> (2,018)
C12H13N4NaO2S

>  <MolWeight> (2,018)
300.31199

>  <Cat> (2,018)
S5210

>  <Name> (2,018)
Sulfamethazine Sodium Salt

>  <Synonyms> (2,018)
Sulfadimethyldiazine Sodium Salt

>  <Target> (2,018)
Anti-infection

>  <Form> (2,018)
sodium salt 

>  <CAS> (2,018)
1981-58-4

>  <URL> (2,018)
http://selleckchem.com/products/sulfamethazine-sodium-salt.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,019)
2019

>  <Formula> (2,019)
C7H7NO3

>  <MolWeight> (2,019)
153.13538

>  <Cat> (2,019)
S5211

>  <Name> (2,019)
4-Aminosalicylic acid

>  <Synonyms> (2,019)
para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (2,019)
Anti-infection

>  <Form> (2,019)
free base

>  <CAS> (2,019)
65-49-6

>  <URL> (2,019)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
S5212 Imidazolidinyl Urea.cdx
csChFnd80/10092410252D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.5537    2.3555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2950    2.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    3.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    4.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    4.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    3.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6080    3.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0330    3.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    0.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2536    2.3500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5056    2.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3999    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4068    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8157    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7119    0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3583    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8004    1.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1531    4.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,020)
2020

>  <Formula> (2,020)
C11H16N8O8

>  <MolWeight> (2,020)
388.29354

>  <Cat> (2,020)
S5212

>  <Name> (2,020)
Imidazolidinyl Urea

>  <Synonyms> (2,020)
Imidurea

>  <Target> (2,020)
Anti-infection

>  <Form> (2,020)
free base

>  <CAS> (2,020)
39236-46-9

>  <URL> (2,020)
http://selleckchem.com/products/imidazolidinyl-urea.html

$$$$
S5043 Benorylate.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,021)
2021

>  <Formula> (2,021)
C17H15NO5

>  <MolWeight> (2,021)
313.3047

>  <Cat> (2,021)
S5043

>  <Name> (2,021)
Benorylate
Benorylate

>  <Synonyms> (2,021)
Benorilate, Benoral, Benortan

>  <Target> (2,021)
Immunology & Inflammation related

>  <Form> (2,021)
free base

>  <CAS> (2,021)
5003-48-5

>  <URL> (2,021)
http://selleckchem.com/products/benorylate.html

$$$$
S5052 Granisetron.cdx
csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.0219    3.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    5.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8020    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2415    1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  1  0  0  0
 16 22  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,022)
2022

>  <Formula> (2,022)
C18H24N4O

>  <MolWeight> (2,022)
312.40936

>  <Cat> (2,022)
S5052

>  <Name> (2,022)
Granisetron

>  <Synonyms> (2,022)
Sancuso, Kevatril, Granisetronum, Sustol

>  <Target> (2,022)
5-HT Receptor

>  <CAS> (2,022)
109889-09-0

>  <URL> (2,022)
http://selleckchem.com/products/granisetron.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0619    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    4.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4852    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    8.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6392    9.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2752    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1167    0.0027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8963    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6361    4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6992    7.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    9.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    1.9133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 16  5  1  0  0  0  0
  9  6  1  0  0  0  0
 22  6  1  0  0  0  0
  7  8  1  0  0  0  0
 24  8  1  0  0  0  0
 23  9  1  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 12 13  1  0  0  0  0
 25 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  2  0  0  0  0
 15 21  1  0  0  0  0
 17 15  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 20 19  1  0  0  0  0
 26 23  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,023)
2023

>  <Formula> (2,023)
C22H24ClFN4

>  <MolWeight> (2,023)
398.9041632

>  <Cat> (2,023)
S5058

>  <Name> (2,023)
Revaprazan Hydrochloride

>  <Synonyms> (2,023)
YH1885

>  <Target> (2,023)
Proton Pump

>  <CAS> (2,023)
178307-42-1

>  <URL> (2,023)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/10092410252D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,024)
2024

>  <Formula> (2,024)
C40H52Cl2N8O6

>  <MolWeight> (2,024)
811.79688

>  <Cat> (2,024)
S5062

>  <Name> (2,024)
Daclatasvir Digydrochloride

>  <Synonyms> (2,024)
N/A

>  <Target> (2,024)
HCV Protease

>  <Form> (2,024)
dihydrochloride 

>  <CAS> (2,024)
1009119-65-6

>  <URL> (2,024)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5066 Pramipexole dihydrochloride.cdx
csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    8.2204    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3582    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    0.7468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7113    1.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.1663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,025)
2025

>  <Formula> (2,025)
C10H19Cl2N3S

>  <MolWeight> (2,025)
284.24896

>  <Cat> (2,025)
S5066

>  <Name> (2,025)
Pramipexole dihydrochloride

>  <Synonyms> (2,025)
N/A

>  <Target> (2,025)
Dopamine Receptor

>  <Form> (2,025)
dihydrochloride 

>  <CAS> (2,025)
104632-25-9

>  <URL> (2,025)
http://selleckchem.com/products/pramipexole-dihydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/10092410252D

 36 37  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    5.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8065    5.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 14  1  0  0  0  0
 15 10  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  6  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,026)
2026

>  <Formula> (2,026)
C23H38N6O6S

>  <MolWeight> (2,026)
526.64942

>  <Cat> (2,026)
S5074

>  <Name> (2,026)
Argatroban Monohydrate

>  <Synonyms> (2,026)
Argatroban hydrate, Argipidine

>  <Target> (2,026)
Thrombin

>  <CAS> (2,026)
141396-28-3

>  <URL> (2,026)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5075 Acotiamide.cdx
csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
   10.1260    3.2826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690    4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930    5.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    5.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    3.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4850    5.3690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6938    4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9098    5.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1192    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3328    5.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3328    6.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1152    7.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9181    6.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6866    3.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1101    8.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3199    9.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5428    7.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7577    6.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1119    3.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6272    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4080    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 15 18  1  0  0  0  0
 20 21  1  0  0  0  0
 14 20  1  0  0  0  0
 12 22  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 25 29  1  0  0  0  0
 24 25  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,027)
2027

>  <Formula> (2,027)
C21H30N4O5S

>  <MolWeight> (2,027)
450.5517

>  <Cat> (2,027)
S5075

>  <Name> (2,027)
Acotiamide

>  <Synonyms> (2,027)
Acofide

>  <Target> (2,027)
AChR

>  <Form> (2,027)
free base

>  <CAS> (2,027)
185106-16-5

>  <URL> (2,027)
http://selleckchem.com/products/acotiamide.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/10092410252D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.2206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0132    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
 13 17  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 21 22  1  0  0  0  0
 19 21  1  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
  3 10  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,028)
2028

>  <Formula> (2,028)
C21H17ClF4N4O4

>  <MolWeight> (2,028)
500.8306928

>  <Cat> (2,028)
S5077

>  <Name> (2,028)
Regorafenib Monohydrate

>  <Synonyms> (2,028)
N/A

>  <Target> (2,028)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (2,028)
monohydrate

>  <CAS> (2,028)
1019206-88-2

>  <URL> (2,028)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.4915    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    3.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3137    3.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5345    4.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9367    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253    4.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335    5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9178    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    6.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    6.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    5.1708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3819    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2640    1.7725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6093    0.8821    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    3.0641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    8.7114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    6.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
 12  2  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 24  6  1  0  0  0  0
  7 18  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 20  8  2  0  0  0  0
 21 10  1  0  0  0  0
 11 19  1  0  0  0  0
 14 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 25 14  1  0  0  0  0
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 27 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  1  0  0  0
M  END
>  <Mol_ID> (2,029)
2029

>  <Formula> (2,029)
C16H15F6N5O

>  <MolWeight> (2,029)
407.3136192

>  <Cat> (2,029)
S5079

>  <Name> (2,029)
Sitagliptin

>  <Synonyms> (2,029)
MK-0431

>  <Target> (2,029)
DPP-4

>  <Form> (2,029)
free base

>  <CAS> (2,029)
486460-32-6

>  <URL> (2,029)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5084 Carbazochrome.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    1.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6064    3.5971    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0605    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6046    1.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4284    2.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0402    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    1.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.8685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    5.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,030)
2030

>  <Formula> (2,030)
C10H12N4O3

>  <MolWeight> (2,030)
236.22728

>  <Cat> (2,030)
S5084

>  <Name> (2,030)
Carbazochrome

>  <Synonyms> (2,030)
Adedolon, Adchnon, Adrenostazin, Cromadrenal, Adona, AC-17

>  <Target> (2,030)
Others

>  <Form> (2,030)
free base

>  <CAS> (2,030)
69-81-8

>  <URL> (2,030)
http://selleckchem.com/products/carbazochrome.html

$$$$
S5092 Febantel.cdx
csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  0  0  0  0
 23 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,031)
2031

>  <Formula> (2,031)
C20H22N4O6S

>  <MolWeight> (2,031)
446.47688

>  <Cat> (2,031)
S5092

>  <Name> (2,031)
Febantel

>  <Synonyms> (2,031)
Rintal, Combotel, Oratel, Bay Vh 5757, Negabot Plus

>  <Target> (2,031)
Anti-infection

>  <Form> (2,031)
free base

>  <CAS> (2,031)
58306-30-2

>  <URL> (2,031)
http://selleckchem.com/products/febantel.html

$$$$
S5093 Rafoxanide.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,032)
2032

>  <Formula> (2,032)
C19H11Cl2I2NO3

>  <MolWeight> (2,032)
626.01048

>  <Cat> (2,032)
S5093

>  <Name> (2,032)
Rafoxanide

>  <Synonyms> (2,032)
Disalan, Ranide, Flukanide, Bovanide

>  <Target> (2,032)
Anti-infection

>  <Form> (2,032)
free base

>  <CAS> (2,032)
22662-39-1

>  <URL> (2,032)
http://selleckchem.com/products/rafoxanide.html

$$$$
S5100 Pralidoxime Iodide.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4173    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.3798    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    2.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    0.2516    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,033)
2033

>  <Formula> (2,033)
C7H9IN2O

>  <MolWeight> (2,033)
264.06363

>  <Cat> (2,033)
S5100

>  <Name> (2,033)
Pralidoxime Iodide

>  <Synonyms> (2,033)
2-PAM

>  <Target> (2,033)
AChR

>  <Form> (2,033)
iodide salt

>  <CAS> (2,033)
94-63-3

>  <URL> (2,033)
http://selleckchem.com/products/pralidoxime-lodide.html

$$$$
S5214 Imidocarb dipropionate.cdx
csChFnd80/10092410252D

 36 37  0  0  0  0  0  0  0  0999 V2000
    7.0655    4.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    7.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    6.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4864    3.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8558    3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5558    4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6191    5.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4835    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9084    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835    2.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  7 11  1  0  0  0  0
  4  5  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 18 22  1  0  0  0  0
  1 16  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,034)
2034

>  <Formula> (2,034)
C25H32N6O5

>  <MolWeight> (2,034)
496.55878

>  <Cat> (2,034)
S5214

>  <Name> (2,034)
Imidocarb dipropionate

>  <Synonyms> (2,034)
N/A

>  <Target> (2,034)
Anti-infection

>  <Form> (2,034)
dipropionate

>  <CAS> (2,034)
55750-06-6

>  <URL> (2,034)
http://selleckchem.com/products/Imidocarb-dipropionate.html

$$$$
S5220 D-Pantethine.cdx
csChFnd80/10092410252D

 36 35  0  0  0  0  0  0  0  0999 V2000
   26.3487    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1363    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2611    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7736    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8611    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6611    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0741    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2865    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4368    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2244    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,035)
2035

>  <Formula> (2,035)
C22H42N4O8S2

>  <MolWeight> (2,035)
554.72088

>  <Cat> (2,035)
S5220

>  <Name> (2,035)
D-Pantethine

>  <Synonyms> (2,035)
Bis-pantethine, Pantetina, Pantomin, Pantosin

>  <Target> (2,035)
Vitamin

>  <Form> (2,035)
free base

>  <CAS> (2,035)
16816-67-4

>  <URL> (2,035)
http://selleckchem.com/products/d-pantethine.html

$$$$
S5305 2-Bromo-N-carbamoyl-3-methylbutanamide.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,036)
2036

>  <Formula> (2,036)
C6H11BrN2O2

>  <MolWeight> (2,036)
223.06774

>  <Cat> (2,036)
S5305

>  <Name> (2,036)
Bromisoval

>  <Synonyms> (2,036)
bromovalerylurea, Isobromyl, Bromaral, BRN 1773255, 2-Bromo-N-carbamoyl-3-methylbutanamide

>  <Target> (2,036)
Others

>  <Form> (2,036)
free base

>  <CAS> (2,036)
496-67-3

>  <URL> (2,036)
http://selleckchem.com/products/bromisoval.html

$$$$
S5309 Propyphenazone.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2068    2.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    3.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    1.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    4.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    5.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,037)
2037

>  <Formula> (2,037)
C14H18N2O

>  <MolWeight> (2,037)
230.30552

>  <Cat> (2,037)
S5309

>  <Name> (2,037)
Propyphenazone (4-Isopropylantipyrine)

>  <Synonyms> (2,037)
Isopropylantipyrine, Isopropyrine

>  <Target> (2,037)
Others

>  <Form> (2,037)
free base

>  <CAS> (2,037)
479-92-5

>  <URL> (2,037)
http://selleckchem.com/products/propyphenazone.html

$$$$
S4827 Manganese chloride.cdx
csChFnd80/10092410252D

  3  2  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,038)
2038

>  <Formula> (2,038)
Cl2Mn

>  <MolWeight> (2,038)
125.844049

>  <Cat> (2,038)
S4827

>  <Name> (2,038)
Manganese chloride

>  <Synonyms> (2,038)
N/A

>  <Target> (2,038)
Others

>  <Form> (2,038)
free base

>  <CAS> (2,038)
2145076

>  <URL> (2,038)
http://selleckchem.com/products/manganese-chloride.html

$$$$
S4851 Tafluprost.cdx
csChFnd80/10092410252D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1424    2.2755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3400    1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    3.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7984    1.8764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8117    4.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7886    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3532    6.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927    8.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    6.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    5.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    6.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769    1.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    0.2130    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    0.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    5.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258    1.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8047    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    5.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485    5.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5994    3.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7108    1.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    6.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0591    6.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    8.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9694    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001    3.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0506    3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    5.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  1 34  1  6  0  0  0
  8  2  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  4  1  0  0  0  0
 20  4  1  0  0  0  0
  4 33  1  1  0  0  0
  5 18  1  6  0  0  0
  6 19  1  6  0  0  0
  7  8  1  0  0  0  0
 14  7  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
  9 23  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 22 11  1  0  0  0  0
 12 20  1  0  0  0  0
 13 12  2  0  0  0  0
 24 13  1  0  0  0  0
 15 14  1  0  0  0  0
 21 15  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 22  1  0  0  0  0
 23 27  1  0  0  0  0
 27 24  1  0  0  0  0
 31 25  1  0  0  0  0
 30 26  2  0  0  0  0
 32 30  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,039)
2039

>  <Formula> (2,039)
C25H34F2O5

>  <MolWeight> (2,039)
452.5312664

>  <Cat> (2,039)
S4851

>  <Name> (2,039)
Tafluprost

>  <Synonyms> (2,039)
AFP-168

>  <Target> (2,039)
Others

>  <CAS> (2,039)
209860-87-7

>  <URL> (2,039)
http://selleckchem.com/products/tafluprost.html

$$$$
S4862 Squalene.cdx
csChFnd80/10092410252D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,040)
2040

>  <Formula> (2,040)
C30H50

>  <MolWeight> (2,040)
410.718

>  <Cat> (2,040)
S4862

>  <Name> (2,040)
Squalene

>  <Synonyms> (2,040)
Spinacene, Supraene, trans-Squalene

>  <Target> (2,040)
Others

>  <Form> (2,040)
free base

>  <CAS> (2,040)
 111-02-4

>  <URL> (2,040)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,041)
2041

>  <Formula> (2,041)
C15H26O

>  <MolWeight> (2,041)
222.36634

>  <Cat> (2,041)
S4941

>  <Name> (2,041)
Farnesol

>  <Synonyms> (2,041)
N/A

>  <Target> (2,041)
Others

>  <Form> (2,041)
free base

>  <CAS> (2,041)
4602-84-0

>  <URL> (2,041)
http://selleckchem.com/products/farnesol.html

$$$$
S4949 Nonanoic acid.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,042)
2042

>  <Formula> (2,042)
C9H18O2

>  <MolWeight> (2,042)
158.23802

>  <Cat> (2,042)
s4949

>  <Name> (2,042)
Nonanoic acid

>  <Synonyms> (2,042)
pelargonic acid, Nonoic acid

>  <Target> (2,042)
Others

>  <Form> (2,042)
free base

>  <CAS> (2,042)
112-05-0

>  <URL> (2,042)
http://selleckchem.com/products/nonanoic-acid.html

$$$$
S4957 Linalool.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,043)
2043

>  <Formula> (2,043)
C10H18O

>  <MolWeight> (2,043)
154.24932

>  <Cat> (2,043)
S4957

>  <Name> (2,043)
Linalool

>  <Synonyms> (2,043)
Phantol

>  <Target> (2,043)
NMDAR

>  <Form> (2,043)
free base

>  <CAS> (2,043)
78-70-6

>  <URL> (2,043)
http://selleckchem.com/products/linalool.html

$$$$

csChFnd80/10092410252D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (2,044)
2044

>  <Formula> (2,044)
R

>  <Cat> (2,044)
S4820

>  <Name> (2,044)
Diastase

>  <Synonyms> (2,044)
N/A

>  <Target> (2,044)
Others

>  <CAS> (2,044)
9000-92-4

>  <URL> (2,044)
http://selleckchem.com/products/diastase.html

$$$$
S4828 Sodium carbonate.cdx
csChFnd80/10092410252D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,045)
2045

>  <Formula> (2,045)
CNa2O3

>  <MolWeight> (2,045)
105.98844

>  <Cat> (2,045)
S4828

>  <Name> (2,045)
Sodium carbonate

>  <Synonyms> (2,045)
Disodium carbonate, Soda Ash, Carbonic acid disodium salt

>  <Target> (2,045)
Others

>  <CAS> (2,045)
497-19-8

>  <URL> (2,045)
http://selleckchem.com/products/sodium-carbonate.html

$$$$
S4841 Laurocapram.cdx
csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.0060    2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2184    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    4.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0682    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4931    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9179    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1304    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3428    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5552    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,046)
2046

>  <Formula> (2,046)
C18H35NO

>  <MolWeight> (2,046)
281.4766

>  <Cat> (2,046)
S4841

>  <Name> (2,046)
Laurocapram

>  <Synonyms> (2,046)
N-Dodecylcaprolactam, Azone, N-0252, N-Lauryl caprolactam, Tranzone

>  <Target> (2,046)
Others

>  <Form> (2,046)
free base

>  <CAS> (2,046)
59227-89-3

>  <URL> (2,046)
http://selleckchem.com/products/laurocapram.html

$$$$
Asciminib(ABL001).cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,047)
2047

>  <Formula> (2,047)
C20H18ClF2N5O3

>  <MolWeight> (2,047)
449.8384264

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S8555

>  <Name> (2,047)
Asciminib (ABL001)

>  <Synonyms> (2,047)
N/A

>  <Target> (2,047)
Bcr-Abl

>  <Form> (2,047)
free base

>  <CAS> (2,047)
1492952-76-7

>  <URL> (2,047)
http://selleckchem.com/products/asciminib-abl001.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,048)
2048

>  <Formula> (2,048)
C23H18FN5O2

>  <MolWeight> (2,048)
415.4197232

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>  <Name> (2,048)
Tenalisib (RP6530)

>  <Synonyms> (2,048)
N/A

>  <Target> (2,048)
PI3K

>  <Form> (2,048)
free base

>  <CAS> (2,048)
1639417-53-0

>  <URL> (2,048)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
GLPG1837.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,049)
2049

>  <Formula> (2,049)
C16H20N4O3S

>  <MolWeight> (2,049)
348.42

>  <Cat> (2,049)
S8698

>  <Name> (2,049)
GLPG1837

>  <Synonyms> (2,049)
ABBV-974

>  <Target> (2,049)
CFTR

>  <Form> (2,049)
free base

>  <CAS> (2,049)
1654725-02-6

>  <URL> (2,049)
http://selleckchem.com/products/glpg1837.html

$$$$
S5018 Mebhydrolin napadisylate.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,050)
2050

>  <Formula> (2,050)
C48H48N4O6S2

>  <MolWeight> (2,050)
841.04792

>  <Cat> (2,050)
S5018

>  <Name> (2,050)
Mebhydrolin napadisylate

>  <Synonyms> (2,050)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (2,050)
Histamine Receptor

>  <Form> (2,050)
salt

>  <CAS> (2,050)
6153-33-9

>  <URL> (2,050)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5027 Mebeverine Hydrochloride.cdx
csChFnd80/10092410252D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    2.2024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,051)
2051

>  <Formula> (2,051)
C25H36ClNO5

>  <MolWeight> (2,051)
466.01004

>  <Cat> (2,051)
S5027

>  <Name> (2,051)
Mebeverine Hydrochloride

>  <Synonyms> (2,051)
Duspatalin Hydrochloride, Duspatal Hydrochloride, Colofac Hydrochloride

>  <Target> (2,051)
Others

>  <Form> (2,051)
hydrochloride 

>  <CAS> (2,051)
 2753-45-9

>  <URL> (2,051)
http://selleckchem.com/products/mebeverine-hydrochlo.html

$$$$
S4972 Choline Glycerophosphate.cdx
csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0541    1.0518    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.1558    1.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    1.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4494    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5752    2.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5145    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898    3.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.6866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9945    2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,052)
2052

>  <Formula> (2,052)
C8H20NO6P

>  <MolWeight> (2,052)
257.221261

>  <Cat> (2,052)
S4972

>  <Name> (2,052)
Choline Glycerophosphate

>  <Synonyms> (2,052)
Glycerophosphorylcholine

>  <Target> (2,052)
Others

>  <CAS> (2,052)
28319-77-9

>  <URL> (2,052)
http://selleckchem.com/products/choline-glycerophosphate.html

$$$$
S5029 Etofylline.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6381    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    3.9356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    1.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    5.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    5.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299    6.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,053)
2053

>  <Formula> (2,053)
C9H12N4O3

>  <MolWeight> (2,053)
224.21658

>  <Cat> (2,053)
S5029

>  <Name> (2,053)
Etofylline

>  <Synonyms> (2,053)
Aethophyllinum, Cordalin, Oxyphylline

>  <Target> (2,053)
Others

>  <CAS> (2,053)
 519-37-9

>  <URL> (2,053)
http://selleckchem.com/products/etofylline.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    2.8010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2801    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,054)
2054

>  <Formula> (2,054)
C10H14O3

>  <MolWeight> (2,054)
182.21636

>  <Cat> (2,054)
S5032

>  <Name> (2,054)
Mephenesin

>  <Synonyms> (2,054)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (2,054)
NMDAR

>  <Form> (2,054)
free base

>  <CAS> (2,054)
59-47-2

>  <URL> (2,054)
http://selleckchem.com/products/mephenesin.html

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4285    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    6.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    7.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185    4.0991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,055)
2055

>  <Formula> (2,055)
C21H26ClN

>  <MolWeight> (2,055)
327.89084

>  <Cat> (2,055)
S5034

>  <Name> (2,055)
Melitracen hydrochloride

>  <Synonyms> (2,055)
Thymeol hydrochloride

>  <Target> (2,055)
Dopamine Receptor

>  <Form> (2,055)
hydrochloride 

>  <CAS> (2,055)
10563-70-9

>  <URL> (2,055)
http://selleckchem.com/products/melitracen-hydrochloride.html

$$$$
S5040 Tiamulin.cdx
csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
   11.0182    1.8981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6565    3.3202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5514    1.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6746    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0931    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0182    4.6470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0227    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2489    2.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2802    1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6354    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9378    4.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7573    5.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0080    4.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526    3.3648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2334    0.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6522    6.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131    4.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488    4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488    5.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558    6.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.3960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    6.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8097    4.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  1  0  0  0
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 10 13  1  0  0  0  0
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 13 20  1  1  0  0  0
 16 21  1  6  0  0  0
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 16 18  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,056)
2056

>  <Formula> (2,056)
C28H47NO4S

>  <MolWeight> (2,056)
493.74208

>  <Cat> (2,056)
S5040

>  <Name> (2,056)
Tiamulin

>  <Synonyms> (2,056)
N/A

>  <Target> (2,056)
Others

>  <Form> (2,056)
free base

>  <CAS> (2,056)
55297-95-5

>  <URL> (2,056)
http://selleckchem.com/products/tiamulin.html

$$$$
S5042 Bevantolol hydrochloride.cdx
csChFnd80/10092410252D

 26 26  0  0  0  0  0  0  0  0999 V2000
   15.6701    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6701    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    0.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2478    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0758    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2478    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0533    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8589    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,057)
2057

>  <Formula> (2,057)
C20H28ClNO4

>  <MolWeight> (2,057)
381.89362

>  <Cat> (2,057)
S5042

>  <Name> (2,057)
Bevantolol hydrochloride

>  <Synonyms> (2,057)
NC-1400 hydrochloride

>  <Target> (2,057)
Adrenergic Receptor

>  <Form> (2,057)
hydrochloride 

>  <CAS> (2,057)
42864-78-8

>  <URL> (2,057)
http://selleckchem.com/products/bevantolol-hydrochloride.html

$$$$
S5046 Clonixin.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 11  2  0  0  0  0
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  7 13  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,058)
2058

>  <Formula> (2,058)
C13H11ClN2O2

>  <MolWeight> (2,058)
262.69164

>  <Cat> (2,058)
S5046

>  <Name> (2,058)
Clonixin

>  <Synonyms> (2,058)
Clonixic acid

>  <Target> (2,058)
Immunology & Inflammation related

>  <Form> (2,058)
free base

>  <CAS> (2,058)
 17737-65-4

>  <URL> (2,058)
http://selleckchem.com/products/clonixin.html

$$$$
S5073 Donepezil.cdx
csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8357    6.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    7.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    4.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    6.0697    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6461    8.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4056    6.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    7.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5 10  2  0  0  0  0
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 11 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,059)
2059

>  <Formula> (2,059)
C24H29NO3

>  <MolWeight> (2,059)
379.49196

>  <Cat> (2,059)
S5073

>  <Name> (2,059)
Donepezil

>  <Synonyms> (2,059)
Aricept, Donepezilo

>  <Target> (2,059)
AChR

>  <Form> (2,059)
free base

>  <CAS> (2,059)
120014-06-4

>  <URL> (2,059)
http://selleckchem.com/products/donepezil.html

$$$$
S5081 Ceforanide.cdx
csChFnd80/10092410252D

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.7712    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0020    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9954    4.9074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1994    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0020    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    1.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    5.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4118    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9659    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  1  0  0  0  0
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 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,060)
2060

>  <Formula> (2,060)
C20H21N7O6S2

>  <MolWeight> (2,060)
519.55404

>  <Cat> (2,060)
S5081

>  <Name> (2,060)
Ceforanide

>  <Synonyms> (2,060)
N/A

>  <Target> (2,060)
Anti-infection

>  <Form> (2,060)
free base

>  <CAS> (2,060)
60925-61-3

>  <URL> (2,060)
http://selleckchem.com/products/ceforanide.html

$$$$
S5082VitaminK2.cdx
csChFnd80/10092410252D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9736    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8232    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2480    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  4 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 19 31  1  0  0  0  0
 15 32  1  0  0  0  0
  3 13  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,061)
2061

>  <Formula> (2,061)
C31H40O2

>  <MolWeight> (2,061)
444.6481

>  <Cat> (2,061)
S5082

>  <Name> (2,061)
 Vitamin K2

>  <Synonyms> (2,061)
menaquinone

>  <Target> (2,061)
Vitamin

>  <Form> (2,061)
free base

>  <CAS> (2,061)
863-61-6

>  <URL> (2,061)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/10092410252D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,062)
2062

>  <Formula> (2,062)
C20H20N8Na2O5

>  <MolWeight> (2,062)
498.40294

>  <Cat> (2,062)
S5097

>  <Name> (2,062)
Methotrexate disodium

>  <Synonyms> (2,062)
N/A

>  <Target> (2,062)
DHFR,Dehydrogenase

>  <Form> (2,062)
disodium salt

>  <CAS> (2,062)
7413-34-5

>  <URL> (2,062)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5222 Coluracetam.cdx
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.8263    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    4.2709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7605    3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    4.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    6.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    5.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    6.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,063)
2063

>  <Formula> (2,063)
C19H23N3O3

>  <MolWeight> (2,063)
341.40422

>  <Cat> (2,063)
S5222

>  <Name> (2,063)
Coluracetam

>  <Synonyms> (2,063)
MKC-231, BCI-540

>  <Target> (2,063)
Others

>  <Form> (2,063)
free base

>  <CAS> (2,063)
135463-81-9

>  <URL> (2,063)
http://selleckchem.com/products/coluracetam.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/10092410252D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.8839    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    1.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653    3.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    3.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    3.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    4.2014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3068    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    5.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0963    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1566    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3691    4.1940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1574    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7323    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586    4.3084    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
 13  1  1  0  0  0  0
  6  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  4  2  0  0  0  0
 11  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
 21  5  1  0  0  0  0
 18  6  2  0  0  0  0
  7 10  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 19 10  2  0  0  0  0
 14 11  1  0  0  0  0
 30 11  1  0  0  0  0
 31 11  1  0  0  0  0
 15 12  2  0  0  0  0
 17 13  1  0  0  0  0
 20 13  2  0  0  0  0
 32 15  1  0  0  0  0
 22 17  1  0  0  0  0
 24 22  1  0  0  0  0
 23 26  1  0  0  0  0
 25 23  1  0  0  0  0
 23 27  2  0  0  0  0
 28 24  1  0  0  0  0
 29 24  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,064)
2064

>  <Formula> (2,064)
C20H20FKN6O5

>  <MolWeight> (2,064)
482.5067032

>  <Cat> (2,064)
S5245

>  <Name> (2,064)
Raltegravir potassium

>  <Synonyms> (2,064)
N/A

>  <Target> (2,064)
Integrase,HIV Protease

>  <Form> (2,064)
potassium salt

>  <CAS> (2,064)
871038-72-1

>  <URL> (2,064)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5302 6-Methoxy-2-naphthoic acid.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,065)
2065

>  <Formula> (2,065)
C12H10O3

>  <MolWeight> (2,065)
202.206

>  <Cat> (2,065)
S5302

>  <Name> (2,065)
6-Methoxy-2-naphthoic acid

>  <Synonyms> (2,065)
6-Methoxy-2-naphthalenecarboxylic acid

>  <Target> (2,065)
NMDAR

>  <Form> (2,065)
free base

>  <CAS> (2,065)
2471-70-7

>  <URL> (2,065)
http://selleckchem.com/products/6-methoxy-2-naphthoic-acid.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,066)
2066

>  <Formula> (2,066)
C50H67N7O8

>  <MolWeight> (2,066)
894.10908

>  <Cat> (2,066)
S5403

>  <Name> (2,066)
Ombitasvir(ABT-267)

>  <Synonyms> (2,066)
N/A

>  <Target> (2,066)
HCV Protease

>  <Form> (2,066)
free base

>  <CAS> (2,066)
1258226-87-7

>  <URL> (2,066)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/10092410252D

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 47 53  1  0  0  0  0
 52 53  1  0  0  0  0
 35 54  1  0  0  0  0
 54  1  1  0  0  0  0
 54 55  2  0  0  0  0
 44 56  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 35 36  1  6  0  0  0
M  END
>  <Mol_ID> (2,067)
2067

>  <Formula> (2,067)
C40H43N7O7S

>  <MolWeight> (2,067)
765.87712

>  <Cat> (2,067)
S5404

>  <Name> (2,067)
Paritaprevir(ABT-450)

>  <Synonyms> (2,067)
N/A

>  <Target> (2,067)
HCV Protease

>  <Form> (2,067)
free base

>  <CAS> (2,067)
1216941-48-8

>  <URL> (2,067)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S5035 6-AMinopenicillanic acid.cdx
csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3862    2.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    4.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7221    2.4310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9891    2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    4.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7221    4.7048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    3.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    4.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    2.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    5.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,068)
2068

>  <Formula> (2,068)
C8H12N2O3S

>  <MolWeight> (2,068)
216.25748

>  <Cat> (2,068)
S5035

>  <Name> (2,068)
 6-AMinopenicillanic acid

>  <Synonyms> (2,068)
N/A

>  <Target> (2,068)
Anti-infection

>  <Form> (2,068)
free base

>  <CAS> (2,068)
551-16-6

>  <URL> (2,068)
http://selleckchem.com/products/6-aminopenicillanic-acid.html

$$$$
S5037 Phenazine methosulfate.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.8217    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0341    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0341    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,069)
2069

>  <Formula> (2,069)
C14H14N2O4S

>  <MolWeight> (2,069)
306.33696

>  <Cat> (2,069)
S5037

>  <Name> (2,069)
Phenazine methosulfate

>  <Synonyms> (2,069)
N-Methylphenazonium methosulfate, 5-Methylphenazinium methyl sulfate

>  <Target> (2,069)
Others

>  <Form> (2,069)
methosulfate

>  <CAS> (2,069)
299-11-6

>  <URL> (2,069)
http://selleckchem.com/products/phenazine-methosulfate.html

$$$$
S5048 Fosfomycin Disodium.cdx
csChFnd80/10092410252D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.8045    1.8981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    1.2191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9938    3.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    2.8034    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7948    0.9394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2083    1.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    2.8314    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1954    0.9099    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,070)
2070

>  <Formula> (2,070)
C3H5Na2O4P

>  <MolWeight> (2,070)
182.022701

>  <Cat> (2,070)
S5048

>  <Name> (2,070)
Fosfomycin Disodium

>  <Synonyms> (2,070)
Phosphonemycin Disodium

>  <Target> (2,070)
Anti-infection

>  <CAS> (2,070)
26016-99-9

>  <URL> (2,070)
http://selleckchem.com/products/fosfomycin-disodium.html

$$$$
S5051 Pipemidic acid.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,071)
2071

>  <Formula> (2,071)
C14H17N5O3

>  <MolWeight> (2,071)
303.31648

>  <Cat> (2,071)
S5051

>  <Name> (2,071)
Pipemidic acid

>  <Synonyms> (2,071)
Acido pipemidico 

>  <Target> (2,071)
Anti-infection

>  <Form> (2,071)
free base

>  <CAS> (2,071)
51940-44-4

>  <URL> (2,071)
http://selleckchem.com/products/pipemidic-acid.html

$$$$
S5053 Imazalil.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8476    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0587    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.7036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    4.9179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    6.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,072)
2072

>  <Formula> (2,072)
C14H14Cl2N2O

>  <MolWeight> (2,072)
297.17976

>  <Cat> (2,072)
S5053

>  <Name> (2,072)
Imazalil

>  <Synonyms> (2,072)
Enilconazole, chloramizole

>  <Target> (2,072)
Others

>  <Form> (2,072)
free base

>  <CAS> (2,072)
35554-44-0

>  <URL> (2,072)
http://selleckchem.com/products/imazalil.html

$$$$
S5056 Dinoprost tromethamine.cdx
csChFnd80/10092410252D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.2107    4.1880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    2.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9302    4.7497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4231    4.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    2.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1192    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    6.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    1.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8624    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    6.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    8.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5720    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8229    3.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    5.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3229    2.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    1.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  8  1  6  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,073)
2073

>  <Formula> (2,073)
C24H45NO8

>  <MolWeight> (2,073)
475.616

>  <Cat> (2,073)
S5056

>  <Name> (2,073)
Dinoprost tromethamine

>  <Synonyms> (2,073)
Dinolytic, PGF2-alpha tham, Zinoprost, Prostin F2 alpha, Dinoprost Trometamol

>  <Target> (2,073)
Others

>  <Form> (2,073)
tromethamine

>  <CAS> (2,073)
38562-01-5

>  <URL> (2,073)
http://selleckchem.com/products/.html

$$$$
S4880 Cefathiamidine.cdx
csChFnd80/10092410252D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.3323    2.7736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323    4.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4622    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    4.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4729    4.9792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182    2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    5.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7224    4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9306    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2417    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6666    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1369    2.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    5.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    3.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3524    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5633    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3524    0.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    6.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    7.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    8.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   10.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    5.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,074)
2074

>  <Formula> (2,074)
C19H28N4O6S2

>  <MolWeight> (2,074)
472.57882

>  <Cat> (2,074)
S4880

>  <Name> (2,074)
Cefathiamidine

>  <Synonyms> (2,074)
N/A

>  <Target> (2,074)
Anti-infection

>  <Form> (2,074)
free base

>  <CAS> (2,074)
33075-00-2

>  <URL> (2,074)
http://selleckchem.com/products/cefathiamidine.html

$$$$
S4889 Perospirone hydrochloride.cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.3852    2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2000    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9853    2.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2165    1.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    2.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8985    4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2859    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2844    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    1.5717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5679    3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9318    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8844    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2665    5.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1924    2.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    4.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    5.3410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2011    7.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    3.9411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2097    2.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    6.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    3.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    5.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    6.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    2.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
  5  9  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 23 25  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
M  END
>  <Mol_ID> (2,075)
2075

>  <Formula> (2,075)
C23H31ClN4O2S

>  <MolWeight> (2,075)
463.03584

>  <Cat> (2,075)
S4889

>  <Name> (2,075)
Perospirone hydrochloride

>  <Synonyms> (2,075)
SM-9018 hydrochloride

>  <Target> (2,075)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,075)
hydrochloride 

>  <CAS> (2,075)
129273-38-7

>  <URL> (2,075)
http://selleckchem.com/products/perospirone-hydrochloride.html

$$$$
S4890 Bifendate.cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8550    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    7.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    7.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    4.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    9.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    9.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    5.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088    2.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    4.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   12.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,076)
2076

>  <Formula> (2,076)
C20H18O10

>  <MolWeight> (2,076)
418.35092

>  <Cat> (2,076)
S4890

>  <Name> (2,076)
Bifendate

>  <Synonyms> (2,076)
N/A

>  <Target> (2,076)
Reverse Transcriptase

>  <Form> (2,076)
free base

>  <CAS> (2,076)
73536-69-3

>  <URL> (2,076)
http://selleckchem.com/products/bifendate.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6360    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    4.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2503    2.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6150    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9761    4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6015    1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18 14  2  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 19 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,077)
2077

>  <Formula> (2,077)
C13H18N2O6

>  <MolWeight> (2,077)
298.29182

>  <Cat> (2,077)
S5060

>  <Name> (2,077)
 Metadoxine

>  <Synonyms> (2,077)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (2,077)
Others

>  <Form> (2,077)
salt

>  <CAS> (2,077)
74536-44-0

>  <URL> (2,077)
http://selleckchem.com/products/metadoxine.html

$$$$
S5224 Adrafinil.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6351    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.9274    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4170    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    6.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,078)
2078

>  <Formula> (2,078)
C15H15NO3S

>  <MolWeight> (2,078)
289.3495

>  <Cat> (2,078)
S5224

>  <Name> (2,078)
Adrafinil

>  <Synonyms> (2,078)
benzhydrylsulfinylacetohydroxamic acid, adrafinyl, CRL-40028

>  <Target> (2,078)
Others

>  <Form> (2,078)
free base

>  <CAS> (2,078)
63547-13-7

>  <URL> (2,078)
http://selleckchem.com/products/adrafinil.html

$$$$
S5227 Erythromycin thiocyanate.cdx
csChFnd80/10092410252D

 56 57  0  0  0  0  0  0  0  0999 V2000
    7.3290    8.4505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1271    7.7543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1271    6.3472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9105    8.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6381    8.3407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1271   10.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678   10.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   11.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    5.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7519    7.6956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7519   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9105   14.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1271    2.1256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.0094    6.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1234    8.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   10.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260   12.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    1.4217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9531    2.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1615    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    9.8651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1651    7.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    9.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6861    3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   10.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   11.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    7.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    4.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2736   10.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6689   10.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8782   10.6230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 52  1  1  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 53  1  1  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 16 11  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 13 20  1  1  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  6  0  0  0
 21 30  1  6  0  0  0
 21 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  1  0  0  0
 33 40  1  0  0  0  0
 33 41  1  1  0  0  0
 33 42  1  6  0  0  0
 34 43  1  6  0  0  0
 34 40  1  0  0  0  0
 35 44  1  0  0  0  0
 35 45  1  6  0  0  0
 38 46  1  1  0  0  0
 38 44  1  0  0  0  0
 40 47  1  1  0  0  0
 41 48  1  0  0  0  0
 44 49  1  6  0  0  0
 44 50  1  1  0  0  0
 45 51  1  0  0  0  0
 54 55  3  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (2,079)
2079

>  <Formula> (2,079)
C38H68N2O13S

>  <MolWeight> (2,079)
793.01712

>  <Cat> (2,079)
S5227

>  <Name> (2,079)
Erythromycin thiocyanate

>  <Synonyms> (2,079)
N/A

>  <Target> (2,079)
Anti-infection

>  <Form> (2,079)
thiocyanate 

>  <CAS> (2,079)
7704-67-8

>  <URL> (2,079)
http://selleckchem.com/products/erythromycin-thiocyanate.html

$$$$
S5228 Minoxidil sulphate.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4062    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    5.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.2133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    7.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    0.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    8.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    8.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    9.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    9.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   10.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
 13  3  2  0  0  0  0
  4  6  1  0  0  0  0
  9  4  1  0  0  0  0
  6  5  2  0  0  0  0
 10  5  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,080)
2080

>  <Formula> (2,080)
C9H15N5O4S

>  <MolWeight> (2,080)
289.3115

>  <Cat> (2,080)
S5228

>  <Name> (2,080)
Minoxidil sulphate

>  <Synonyms> (2,080)
U-58838

>  <Target> (2,080)
Others

>  <Form> (2,080)
free base

>  <CAS> (2,080)
83701-22-8

>  <URL> (2,080)
http://selleckchem.com/products/minoxidil-sulphate.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1387    3.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1387    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4563    2.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7807    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4204    5.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9492    6.8536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.3573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5711    8.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1433    1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    6.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,081)
2081

>  <Formula> (2,081)
C6H8N2O8

>  <MolWeight> (2,081)
236.13632

>  <Cat> (2,081)
S5229

>  <Name> (2,081)
Isosorbide dinitrate

>  <Synonyms> (2,081)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (2,081)
Others

>  <Form> (2,081)
free base

>  <CAS> (2,081)
87-33-2

>  <URL> (2,081)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5273 Canrenone.cdx
csChFnd80/10092410252D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682    6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    7.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    2.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0284    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,082)
2082

>  <Formula> (2,082)
C22H28O3

>  <MolWeight> (2,082)
340.45592

>  <Cat> (2,082)
S5273

>  <Name> (2,082)
Canrenone

>  <Synonyms> (2,082)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (2,082)
Others

>  <Form> (2,082)
free base

>  <CAS> (2,082)
976-71-6

>  <URL> (2,082)
http://selleckchem.com/products/canrenone.html

$$$$
S5282 Lactitol monohydrate.cdx
csChFnd80/10092410252D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9118    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2780    0.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13  8  1  1  0  0  0
M  END
>  <Mol_ID> (2,083)
2083

>  <Formula> (2,083)
C12H26O12

>  <MolWeight> (2,083)
362.32764

>  <Cat> (2,083)
S5282

>  <Name> (2,083)
Lactitol monohydrate

>  <Synonyms> (2,083)
N/A

>  <Target> (2,083)
Others

>  <Form> (2,083)
hydrate 

>  <CAS> (2,083)
81025-04-9

>  <URL> (2,083)
http://selleckchem.com/products/lactitol-monohydrate.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,084)
2084

>  <Formula> (2,084)
C10H16N5O8P

>  <MolWeight> (2,084)
365.236501

>  <Cat> (2,084)
S5284

>  <Name> (2,084)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (2,084)
5'-Adenylic acid, 5'-AMP

>  <Target> (2,084)
AMPK

>  <Form> (2,084)
hydrate 

>  <CAS> (2,084)
18422-05-4

>  <URL> (2,084)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5311 Pyridoxal phosphate.cdx
csChFnd80/10092410252D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0545    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    2.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    4.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  2  0  0  0  0
  1 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 14  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,085)
2085

>  <Formula> (2,085)
C8H10NO6P

>  <MolWeight> (2,085)
247.141861

>  <Cat> (2,085)
S5311

>  <Name> (2,085)
Pyridoxal phosphate

>  <Synonyms> (2,085)
pyridoxal 5'-phosphate, PAL-P, PLP, Vitamin B6 phosphate

>  <Target> (2,085)
Vitamin

>  <Form> (2,085)
free base

>  <CAS> (2,085)
54-47-7

>  <URL> (2,085)
http://selleckchem.com/products/pyridoxal-phosphate.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
 29 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,086)
2086

>  <Formula> (2,086)
C26H27N3O5S

>  <MolWeight> (2,086)
493.57468

>  <Cat> (2,086)
S5402

>  <Synonyms> (2,086)
N/A

>  <Target> (2,086)
HCV Protease

>  <Form> (2,086)
free base

>  <CAS> (2,086)
1132935-63-7

>  <URL> (2,086)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5483 Trimethobenzamide Hydrochloride.cdx
csChFnd80/10092410252D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.8383    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2612    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    6.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    4.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8893    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    4.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1064    2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3312    2.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5541    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7602    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747    2.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747    4.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1849    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769    0.3707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,087)
2087

>  <Formula> (2,087)
C21H29ClN2O5

>  <MolWeight> (2,087)
424.91836

>  <Cat> (2,087)
S5483

>  <Name> (2,087)
Tribenzagan Hydrochloride

>  <Synonyms> (2,087)
Tribenzagan Hydrochloride

>  <Target> (2,087)
Others

>  <Form> (2,087)
hydrochloride 

>  <CAS> (2,087)
554-92-7

>  <URL> (2,087)
http://selleckchem.com/products/trimethobenzamide-hydrochloride.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,088)
2088

>  <Formula> (2,088)
C12H22ClN

>  <MolWeight> (2,088)
215.76278

>  <Cat> (2,088)
S5484

>  <Name> (2,088)
Rimantadine Hydrochloride

>  <Synonyms> (2,088)
N/A

>  <Target> (2,088)
DNA/RNA Synthesis

>  <Form> (2,088)
hydrochloride 

>  <CAS> (2,088)
1501-84-4

>  <URL> (2,088)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/10092410252D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    8.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    5.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    9.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9130    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,089)
2089

>  <Formula> (2,089)
C14H18N6O

>  <MolWeight> (2,089)
286.33232

>  <Cat> (2,089)
S5215

>  <Name> (2,089)
Abacavir

>  <Synonyms> (2,089)
N/A

>  <Target> (2,089)
Reverse Transcriptase

>  <Form> (2,089)
free base

>  <CAS> (2,089)
136470-78-5

>  <URL> (2,089)
http://selleckchem.com/products/abacavir.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
   13.4074    2.1106    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.7002    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    4.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137    2.1134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0640    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    2.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 13  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,090)
2090

>  <Formula> (2,090)
C13H11N2NaO2

>  <MolWeight> (2,090)
250.22841

>  <Cat> (2,090)
S5252

>  <Name> (2,090)
Ozagrel sodium

>  <Synonyms> (2,090)
KCT-0809, Cataclot, Xanbo 

>  <Target> (2,090)
Thrombin

>  <CAS> (2,090)
189224-26-8

>  <URL> (2,090)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5253 Cisapride.cdx
csChFnd80/10092410252D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
 12  7  1  1  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,091)
2091

>  <Formula> (2,091)
C23H29ClFN3O4

>  <MolWeight> (2,091)
465.9454632

>  <Cat> (2,091)
S5253

>  <Name> (2,091)
Cisapride

>  <Synonyms> (2,091)
Kaudalit, Kinestase, Prepulsid, Presid, Pridesia, Propulsid

>  <Target> (2,091)
5-HT Receptor

>  <CAS> (2,091)
81098-60-4

>  <URL> (2,091)
http://selleckchem.com/products/cisapride.html

$$$$
S5257 Doxapram.cdx
csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.9897    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    5.5703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8390    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    6.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9691    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    2.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906    2.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    5.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,092)
2092

>  <Formula> (2,092)
C24H30N2O2

>  <MolWeight> (2,092)
378.5072

>  <Cat> (2,092)
S5257

>  <Name> (2,092)
Doxapram

>  <Synonyms> (2,092)
N/A

>  <Target> (2,092)
Others

>  <Form> (2,092)
free base

>  <CAS> (2,092)
309-29-5

>  <URL> (2,092)
http://selleckchem.com/products/doxapram.html

$$$$
S5268 Solithromycin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,093)
2093

>  <Formula> (2,093)
C43H65FN6O10

>  <MolWeight> (2,093)
845.0088032

>  <Cat> (2,093)
S5268

>  <Name> (2,093)
Solithromycin

>  <Synonyms> (2,093)
CEM-101, OP-1068

>  <Target> (2,093)
Anti-infection

>  <Form> (2,093)
free base

>  <CAS> (2,093)
760981-83-7

>  <URL> (2,093)
http://selleckchem.com/products/solithromycin.html

$$$$
S5490 Disopyramide.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,094)
2094

>  <Formula> (2,094)
C21H29N3O

>  <MolWeight> (2,094)
339.47446

>  <Cat> (2,094)
S5490

>  <Name> (2,094)
Disopyramide

>  <Synonyms> (2,094)
N/A

>  <Target> (2,094)
Sodium Channel

>  <CAS> (2,094)
671200

>  <URL> (2,094)
http://selleckchem.com/products/disopyramide.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/10092410252D

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  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,095)
2095

>  <Formula> (2,095)
C22H25Cl2FN4O3

>  <MolWeight> (2,095)
483.3633032

>  <Cat> (2,095)
S5098

>  <Name> (2,095)
Gefitinib hydrochloride

>  <Synonyms> (2,095)
ZD1839 hydrochloride

>  <Target> (2,095)
EGFR

>  <Form> (2,095)
hydrochloride 

>  <CAS> (2,095)
184475-55-6

>  <URL> (2,095)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4121    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3116    3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6207    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0487    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    4.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3209    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9665    4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3933    4.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,096)
2096

>  <Formula> (2,096)
C26H33NO2

>  <MolWeight> (2,096)
391.54572

>  <Cat> (2,096)
S5233

>  <Name> (2,096)
Fenretinide

>  <Synonyms> (2,096)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (2,096)
Others

>  <Form> (2,096)
free base

>  <CAS> (2,096)
65646-68-6

>  <URL> (2,096)
http://selleckchem.com/products/fenretinide.html

$$$$
S5246 Entecavir.cdx
csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.9772    5.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    4.0227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7872    6.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    7.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    7.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    2.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8880    4.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4017    9.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  6  0  0  0
 12 14  1  0  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,097)
2097

>  <Formula> (2,097)
C12H15N5O3

>  <MolWeight> (2,097)
277.2792

>  <Cat> (2,097)
S5246

>  <Name> (2,097)
Entecavir

>  <Synonyms> (2,097)
N/A

>  <Target> (2,097)
Reverse Transcriptase

>  <Form> (2,097)
free base

>  <CAS> (2,097)
142217-69-4

>  <URL> (2,097)
http://selleckchem.com/products/entecavir.html

$$$$
S5250 Darunavir.cdx
csChFnd80/10092410252D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8415    5.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    2.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2667    5.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    1.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782    2.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4782    3.8364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    7.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    8.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5499    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    8.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   10.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    8.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6861    8.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423    3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811    0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
  5  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  8  1  0  0  0  0
 13  3  1  0  0  0  0
 19  3  2  0  0  0  0
  4  7  1  0  0  0  0
  6  4  1  0  0  0  0
 26  4  1  0  0  0  0
  4 39  1  1  0  0  0
 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
  6 40  1  1  0  0  0
  6  9  1  0  0  0  0
  7 13  1  6  0  0  0
 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
 12 11  1  0  0  0  0
 11 24  1  6  0  0  0
 12 20  1  6  0  0  0
 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 23 29  2  0  0  0  0
 25 23  1  0  0  0  0
 28 23  1  0  0  0  0
 30 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (2,098)
2098

>  <Formula> (2,098)
C27H37N3O7S

>  <MolWeight> (2,098)
547.66358

>  <Cat> (2,098)
S5250

>  <Name> (2,098)
Darunavir

>  <Synonyms> (2,098)
TMC114

>  <Target> (2,098)
HIV Protease

>  <Form> (2,098)
free base

>  <CAS> (2,098)
206361-99-1

>  <URL> (2,098)
http://selleckchem.com/products/darunavir.html

$$$$
S5261 Ufenamate.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4275    6.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    7.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    5.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    8.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    8.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    4.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    6.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    7.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    9.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    3.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    8.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    7.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    8.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7773    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3773    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    7.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,099)
2099

>  <Formula> (2,099)
C18H18F3NO2

>  <MolWeight> (2,099)
337.3362296

>  <Cat> (2,099)
S5261

>  <Name> (2,099)
Ufenamate

>  <Synonyms> (2,099)
Butyl flufenamate, Flufenamic acid butyl ester, fenazol

>  <Target> (2,099)
Immunology & Inflammation related

>  <Form> (2,099)
free base

>  <CAS> (2,099)
67330-25-0

>  <URL> (2,099)
http://selleckchem.com/products/ufenamate.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6324    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,100)
2100

>  <Formula> (2,100)
C23H26ClN

>  <MolWeight> (2,100)
351.91224

>  <Cat> (2,100)
S5279

>  <Name> (2,100)
Fendiline hydrochloride

>  <Synonyms> (2,100)
N/A

>  <Target> (2,100)
Calcium Channel,Ras

>  <Form> (2,100)
hydrochloride 

>  <CAS> (2,100)
13636-18-5

>  <URL> (2,100)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,101)
2101

>  <Formula> (2,101)
C21H21FN2O4S

>  <MolWeight> (2,101)
416.4658432

>  <Cat> (2,101)
S5286

>  <Name> (2,101)
Ramatroban

>  <Synonyms> (2,101)
BAY u 3405

>  <Target> (2,101)
Thrombin

>  <Form> (2,101)
free base

>  <CAS> (2,101)
116649-85-5

>  <URL> (2,101)
http://selleckchem.com/products/ramatroban.html

$$$$
S5289 Ceftezole.cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.2910    2.9274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.9046    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7674    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,102)
2102

>  <Formula> (2,102)
C13H12N8O4S3

>  <MolWeight> (2,102)
440.48058

>  <Cat> (2,102)
S5289

>  <Name> (2,102)
Ceftezole

>  <Synonyms> (2,102)
Celoslin, Falomesin

>  <Target> (2,102)
Anti-infection

>  <Form> (2,102)
free base

>  <CAS> (2,102)
26973-24-0

>  <URL> (2,102)
http://selleckchem.com/products/ceftezole.html

$$$$
S5291 Sulfisomidin.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8305    5.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,103)
2103

>  <Formula> (2,103)
C12H14N4O2S

>  <MolWeight> (2,103)
278.33016

>  <Cat> (2,103)
S5291

>  <Name> (2,103)
sulfaisodimidine

>  <Synonyms> (2,103)
sulfamethin, sulfaisodimidine

>  <Target> (2,103)
Anti-infection

>  <Form> (2,103)
free base

>  <CAS> (2,103)
515-64-0

>  <URL> (2,103)
http://selleckchem.com/products/sulfaisodimidine.html

$$$$
S5292 Diazolidinyl urea.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,104)
2104

>  <Formula> (2,104)
C8H14N4O7

>  <MolWeight> (2,104)
278.21936

>  <Cat> (2,104)
S5292

>  <Name> (2,104)
Diazolidinyl urea

>  <Synonyms> (2,104)
Germall II

>  <Target> (2,104)
Anti-infection

>  <Form> (2,104)
free base

>  <CAS> (2,104)
78491-02-8

>  <URL> (2,104)
http://selleckchem.com/products/diazolidinyl-urea.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/10092410252D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,105)
2105

>  <Formula> (2,105)
C9H14Cl2N6O2

>  <MolWeight> (2,105)
309.15246

>  <Cat> (2,105)
S5293

>  <Name> (2,105)
Nimustine Hydrochloride

>  <Synonyms> (2,105)
Nidran hydrochloride

>  <Target> (2,105)
DNA/RNA Synthesis

>  <Form> (2,105)
hydrochloride

>  <CAS> (2,105)
55661-38-6

>  <URL> (2,105)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5295 Lincomycin Hydrochloride Monohydrate.cdx
csChFnd80/10092410252D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.8806    4.2899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6526    4.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0885    4.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604    2.9067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4498    4.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    6.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2962    4.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0732    2.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6426    2.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    7.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    7.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    2.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5290    4.9465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0431    0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    4.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2923    6.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4990    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5139    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    4.9064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.6663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8694    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5142    2.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5871    4.7065    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
 16 10  1  6  0  0  0
 10 17  2  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  1  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,106)
2106

>  <Formula> (2,106)
C18H37ClN2O7S

>  <MolWeight> (2,106)
461.01358

>  <Cat> (2,106)
S5295

>  <Name> (2,106)
Lincomycin Hydrochloride Monohydrate

>  <Synonyms> (2,106)
N/A

>  <Target> (2,106)
Anti-infection

>  <Form> (2,106)
hydrochloride, hydrate

>  <CAS> (2,106)
7179-49-9

>  <URL> (2,106)
http://selleckchem.com/products/lincomycin-hydrochloride-monohydrate.html

$$$$
S5296 Cephradine monohydrate.cdx
csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7829    2.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860    4.3321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3837    2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    4.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0017    5.0287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    1.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2078    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010    5.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2120    4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    4.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    5.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6800    3.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    5.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    7.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    6.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    5.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
  3  5  1  0  0  0  0
  8 11  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  6  0  0  0
M  END
>  <Mol_ID> (2,107)
2107

>  <Formula> (2,107)
C16H21N3O5S

>  <MolWeight> (2,107)
367.42004

>  <Cat> (2,107)
S5296

>  <Name> (2,107)
Cephradine monohydrate

>  <Synonyms> (2,107)
N/A

>  <Target> (2,107)
Anti-infection

>  <Form> (2,107)
hydrate 

>  <CAS> (2,107)
75975-70-1

>  <URL> (2,107)
http://selleckchem.com/products/cephradine-monohydrate.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,108)
2108

>  <Formula> (2,108)
C10H15N5O5

>  <MolWeight> (2,108)
285.2566

>  <Cat> (2,108)
S5297

>  <Name> (2,108)
Vidarabine monohydrate

>  <Synonyms> (2,108)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (2,108)
DNA/RNA Synthesis

>  <Form> (2,108)
hydrate 

>  <CAS> (2,108)
24356-66-9

>  <URL> (2,108)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/10092410252D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.2020    7.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    6.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7536    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5718    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6081    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439    2.5076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4144    2.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1883    1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0089    2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0189    1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6658    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4205    4.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0258    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0359    5.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626    6.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   19.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 12 22  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,109)
2109

>  <Formula> (2,109)
C16H25N3O8S

>  <MolWeight> (2,109)
419.45

>  <Cat> (2,109)
S5298

>  <Name> (2,109)
Amoxicillin trihydrate

>  <Synonyms> (2,109)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate 

>  <Target> (2,109)
Anti-infection

>  <Form> (2,109)
trihydrate

>  <CAS> (2,109)
61336-70-7

>  <URL> (2,109)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5299 Tosufloxacin p-Toluenesulfonate Hydrate.cdx
csChFnd80/10092410252D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.2454   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    8.2181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   12.4181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   10.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    8.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    5.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951   11.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    9.1472    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0924    7.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    4.0183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    2.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.3998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 29  1  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
 18 23  2  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 31 36  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,110)
2110

>  <Formula> (2,110)
C26H25F3N4O7S

>  <MolWeight> (2,110)
594.5595096

>  <Cat> (2,110)
S5299

>  <Name> (2,110)
Tosufloxacin p-Toluenesulfonate Hydrate

>  <Synonyms> (2,110)
Tosufloxacin Tosylate Hydrate, T-3262 Tosylate Hydrate

>  <Target> (2,110)
Anti-infection

>  <Form> (2,110)
4-methylbenzenesulfonate, hy

>  <CAS> (2,110)
1400591-39-0

>  <URL> (2,110)
http://selleckchem.com/products/tosufloxacin-p-toluenesulfonate-hydrate.html

$$$$
S5331 Ceftezole sodium.cdx
csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
   11.9891    0.0270    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.3455    2.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7551    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5352    4.9111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303    4.1980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9303    4.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9456    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7376    0.0053    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9542    2.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1758    2.8331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6895    2.6769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3883    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    0.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8638    0.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5971    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404    5.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    3.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    5.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    5.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    6.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    4.3088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    1.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    5.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
  8 20  1  1  0  0  0
  9 29  2  0  0  0  0
  7 30  1  6  0  0  0
M  END
>  <Mol_ID> (2,111)
2111

>  <Formula> (2,111)
C13H11N8NaO4S3

>  <MolWeight> (2,111)
462.46241

>  <Cat> (2,111)
S5331

>  <Name> (2,111)
Ceftezole sodium

>  <Synonyms> (2,111)
Celoslin sodium, Falomesin sodium

>  <Target> (2,111)
Anti-infection

>  <Form> (2,111)
sodium salt 

>  <CAS> (2,111)
41136-22-5 

>  <URL> (2,111)
http://selleckchem.com/products/ceftezole-sodium.html

$$$$
S5333 Sulbenicillin Sodium.cdx
csChFnd80/10092410252D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.5848    2.9222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848    4.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9219    2.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1651    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    4.3033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9072    4.7359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7289    3.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927    5.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4940    0.0488    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.8424    0.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    5.9563    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4180    3.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173    7.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    5.5517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    8.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    5.1667    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1382    6.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    4.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353    8.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    9.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   10.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0934    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.2478    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.3642    5.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (2,112)
2112

>  <Formula> (2,112)
C16H16N2Na2O7S2

>  <MolWeight> (2,112)
458.41698

>  <Cat> (2,112)
S5333

>  <Name> (2,112)
Sulbenicillin Sodium

>  <Synonyms> (2,112)
Sulfocillin, Sulfobenzylpenicillin

>  <Target> (2,112)
Anti-infection

>  <Form> (2,112)
sodium salt

>  <CAS> (2,112)
28002-18-8 

>  <URL> (2,112)
http://selleckchem.com/products/sulbenicillin-sodium.html

$$$$
S5339 4-Allylanisole.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6291    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,113)
2113

>  <Formula> (2,113)
C10H12O

>  <MolWeight> (2,113)
148.20168

>  <Cat> (2,113)
S5339

>  <Name> (2,113)
4-Allylanisole

>  <Synonyms> (2,113)
Estragole, p-Allylanisole, Methyl chavicol

>  <Target> (2,113)
Others

>  <Form> (2,113)
free base

>  <CAS> (2,113)
140-67-0

>  <URL> (2,113)
http://selleckchem.com/products/4-allylanisole.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4183    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,114)
2114

>  <Formula> (2,114)
C8H8O4

>  <MolWeight> (2,114)
168.14672

>  <Cat> (2,114)
S5343

>  <Name> (2,114)
Vanillic acid

>  <Synonyms> (2,114)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (2,114)
Others

>  <Form> (2,114)
free base

>  <CAS> (2,114)
121-34-6

>  <URL> (2,114)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,115)
2115

>  <Formula> (2,115)
C15H26O

>  <MolWeight> (2,115)
222.36634

>  <Cat> (2,115)
S5345

>  <Name> (2,115)
Nerolidol

>  <Synonyms> (2,115)
Peruviol

>  <Target> (2,115)
Others

>  <Form> (2,115)
free base

>  <CAS> (2,115)
7212-44-4

>  <URL> (2,115)
http://selleckchem.com/products/nerolidol.html

$$$$
S5420 Clindamycin alcoholate.cdx
csChFnd80/10092410252D

 30 29  0  0  0  0  0  0  0  0999 V2000
    8.9564    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9503    5.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1738    7.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3791    5.0258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3794    6.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7451    7.1312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3155    7.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336    6.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    4.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331    6.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8799    5.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    8.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    5.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    8.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1589    2.9221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    4.7546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5880    4.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742    8.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6026    7.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338    9.2296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3670    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    9.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.7434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9564    7.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  1  0  0  0
  9  4  1  0  0  0  0
  5 20  1  6  0  0  0
  6  8  1  6  0  0  0
 15  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  6  0  0  0
 13  7  2  0  0  0  0
  9 16  1  1  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 21 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 15 22  1  1  0  0  0
 25 15  1  0  0  0  0
 24 16  1  0  0  0  0
 17 23  1  1  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
  1 29  1  1  0  0  0
M  END
>  <Mol_ID> (2,116)
2116

>  <Formula> (2,116)
C18H36Cl2N2O6S

>  <MolWeight> (2,116)
479.45924

>  <Cat> (2,116)
S5420

>  <Name> (2,116)
Clindamycin alcoholate

>  <Synonyms> (2,116)
N/A

>  <Target> (2,116)
Anti-infection

>  <Form> (2,116)
hydrochloride, monohydrate

>  <CAS> (2,116)
58207-19-5

>  <URL> (2,116)
http://selleckchem.com/products/clindamycin-alcoholate.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6234    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    3.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    7.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    5.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    8.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100    6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945    7.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    2.3496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,117)
2117

>  <Formula> (2,117)
C19H25ClN2O

>  <MolWeight> (2,117)
332.8676

>  <Cat> (2,117)
S5447

>  <Name> (2,117)
Triprolidine Hydrochloride

>  <Synonyms> (2,117)
N/A

>  <Target> (2,117)
Histamine Receptor

>  <Form> (2,117)
hydrochloride, hydrate

>  <CAS> (2,117)
6138-79-0

>  <URL> (2,117)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6526    2.8106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8649    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    7.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    9.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    3.3321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,118)
2118

>  <Formula> (2,118)
C20H25Cl2NO

>  <MolWeight> (2,118)
366.3246

>  <Cat> (2,118)
S5479

>  <Name> (2,118)
Cloperastine hydrochloride

>  <Synonyms> (2,118)
HT-11 hydrochloride

>  <Target> (2,118)
Histamine Receptor

>  <Form> (2,118)
hydrochloride 

>  <CAS> (2,118)
14984-68-0

>  <URL> (2,118)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8866    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6416    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    6.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    6.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    8.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    9.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,119)
2119

>  <Formula> (2,119)
C16H25ClN2O2

>  <MolWeight> (2,119)
312.8349

>  <Cat> (2,119)
S5481

>  <Name> (2,119)
Molindone hydrochloride

>  <Synonyms> (2,119)
N/A

>  <Target> (2,119)
Dopamine Receptor

>  <Form> (2,119)
hydrochloride 

>  <CAS> (2,119)
 15622-65-8

>  <URL> (2,119)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5492 Econazole.cdx
csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.7835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,120)
2120

>  <Formula> (2,120)
C18H15Cl3N2O

>  <MolWeight> (2,120)
381.6835

>  <Cat> (2,120)
S5492

>  <Name> (2,120)
Econazole

>  <Synonyms> (2,120)
N/A

>  <Target> (2,120)
Anti-infection

>  <Form> (2,120)
free base

>  <CAS> (2,120)
27220-47-9

>  <URL> (2,120)
http://selleckchem.com/products/econazole.html

$$$$
S5497 Iopanoic acid.cdx
csChFnd80/10092410252D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,121)
2121

>  <Formula> (2,121)
C11H12I3NO2

>  <MolWeight> (2,121)
570.93189

>  <Cat> (2,121)
S5497

>  <Name> (2,121)
Iopanoic acid

>  <Synonyms> (2,121)
Acidum iopanoicum, Iodopanoic acid

>  <Target> (2,121)
Others

>  <Form> (2,121)
free base

>  <CAS> (2,121)
96-83-3

>  <URL> (2,121)
http://selleckchem.com/products/iopanoic-acid.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/10092410252D

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.4443    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    5.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    5.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,122)
2122

>  <Formula> (2,122)
C10H20N2O6S2

>  <MolWeight> (2,122)
328.4056

>  <Cat> (2,122)
S5498

>  <Name> (2,122)
Betahistine mesylate

>  <Synonyms> (2,122)
N/A

>  <Target> (2,122)
Histamine Receptor

>  <Form> (2,122)
dimethanesulfonate 

>  <CAS> (2,122)
54856-23-4

>  <URL> (2,122)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
S5499 Amantadine.cdx
csChFnd80/10092410252D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.3187    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    4.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,123)
2123

>  <Formula> (2,123)
C10H17N

>  <MolWeight> (2,123)
151.24868

>  <Cat> (2,123)
S5499

>  <Name> (2,123)
Amantadine

>  <Synonyms> (2,123)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (2,123)
Anti-infection

>  <Form> (2,123)
free base

>  <CAS> (2,123)
768-94-5

>  <URL> (2,123)
http://selleckchem.com/products/amantadine.html

$$$$
S5515 Penicillin G Procaine.cdx
csChFnd80/10092410252D

 42 43  0  0  0  0  0  0  0  0999 V2000
   11.7008    8.9381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0292    8.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8599    9.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0450   10.7615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7105   10.3381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3140   10.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2974    8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4525    7.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5085    6.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    6.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   11.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9903   11.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    9.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003   11.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   11.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   12.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   12.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   11.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   10.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   10.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074    7.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9068   10.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8937    8.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5011   11.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047    1.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  1  0  0  0
  7 21  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  5 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,124)
2124

>  <Formula> (2,124)
C29H40N4O7S

>  <MolWeight> (2,124)
588.7155

>  <Cat> (2,124)
S5515

>  <Name> (2,124)
Penicillin G Procaine

>  <Synonyms> (2,124)
Procaine benzylpenicillin

>  <Target> (2,124)
Anti-infection

>  <Form> (2,124)
salt

>  <CAS> (2,124)
6130-64-9

>  <URL> (2,124)
http://selleckchem.com/products/penicillin-g-procaine.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/10092410252D

 32 34  0  0  0  0  0  0  0  0999 V2000
   11.4375    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4375    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6499    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6499    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0748    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2873    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2873    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0748    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2251    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,125)
2125

>  <Formula> (2,125)
C23H24Cl2FN3O3

>  <MolWeight> (2,125)
480.3593632

>  <Cat> (2,125)
S8726

>  <Name> (2,125)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (2,125)
N/A

>  <Target> (2,125)
VEGFR

>  <Form> (2,125)
dihydrochloride 

>  <CAS> (2,125)
1360460-82-7

>  <URL> (2,125)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
DCC-2618.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,126)
2126

>  <Formula> (2,126)
C26H21F2N5O3

>  <MolWeight> (2,126)
489.4734464

>  <Cat> (2,126)
S8721

>  <Name> (2,126)
DCC-2618

>  <Synonyms> (2,126)
N/A

>  <Target> (2,126)
c-Kit

>  <CAS> (2,126)
 1225278-16-9

>  <URL> (2,126)
http://selleckchem.com/products/dcc-2618.html

$$$$
S3772 5-Hydroxymethylfurfural.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,127)
2127

>  <Formula> (2,127)
C6H6O3

>  <MolWeight> (2,127)
126.11004

>  <Cat> (2,127)
S3772

>  <Name> (2,127)
5-Hydroxymethylfurfural

>  <Synonyms> (2,127)
N/A

>  <Target> (2,127)
Others

>  <Form> (2,127)
free base

>  <CAS> (2,127)
67-47-0

>  <URL> (2,127)
http://selleckchem.com/products/5-hydroxymethylfurfural.html

$$$$
S3805 Stevioside.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,128)
2128

>  <Formula> (2,128)
C38H60O18

>  <MolWeight> (2,128)
804.8722

>  <Cat> (2,128)
S3805

>  <Name> (2,128)
Stevioside

>  <Synonyms> (2,128)
N/A

>  <Target> (2,128)
Others

>  <Form> (2,128)
free base

>  <CAS> (2,128)
57817-89-7

>  <URL> (2,128)
http://selleckchem.com/products/stevioside.html

$$$$
S4590 Dithranol.cdx
csChFnd80/10092410252D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8038    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,129)
2129

>  <Formula> (2,129)
C14H10O3

>  <MolWeight> (2,129)
226.2274

>  <Cat> (2,129)
S4590

>  <Name> (2,129)
Dithranol

>  <Synonyms> (2,129)
Anthralin; cignoline; 1,8,9-trihydroxyanthracene

>  <Target> (2,129)
Others

>  <Form> (2,129)
free base

>  <CAS> (2,129)
1143-38-0

>  <URL> (2,129)
http://selleckchem.com/products/dithranol.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/10092410252D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    6.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    8.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    8.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    8.9330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2041    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251    0.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4741    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    6.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    8.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900    8.9827    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,130)
2130

>  <Formula> (2,130)
C16H16N3NaO7S2

>  <MolWeight> (2,130)
449.43391

>  <Cat> (2,130)
S4833

>  <Name> (2,130)
Cefoxitin sodium

>  <Synonyms> (2,130)
N/A

>  <Target> (2,130)
Anti-infection

>  <Form> (2,130)
sodium salt

>  <CAS> (2,130)
33564-30-6

>  <URL> (2,130)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S4845 Rabeprazole.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4344    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    3.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    2.4337    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.6923    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2626    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498    3.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3781    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0685    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4734    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1698    6.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5687    6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,131)
2131

>  <Formula> (2,131)
C18H21N3O3S

>  <MolWeight> (2,131)
359.44264

>  <Cat> (2,131)
S4845

>  <Name> (2,131)
Rabeprazole

>  <Synonyms> (2,131)
N/A

>  <Target> (2,131)
Proton Pump

>  <Form> (2,131)
free base

>  <CAS> (2,131)
117976-89-3

>  <URL> (2,131)
http://selleckchem.com/products/rabeprazole.html

$$$$
S4846 Meropenem Trihydrate.cdx
csChFnd80/10092410252D

 31 30  0  0  0  0  0  0  0  0999 V2000
   11.7775    2.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7757    4.1517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1096    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    2.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758    4.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1067    4.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9310    3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5442    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3891    1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758    4.1475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5374    5.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3310    3.4564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8965    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752    2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    5.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4631    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7761    3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5061    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6358    1.9962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8497    0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0351    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6949    3.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7745    0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0941    3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9554    4.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737    5.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546    5.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   15.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 17 12  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  1  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  1  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (2,132)
2132

>  <Formula> (2,132)
C17H31N3O8S

>  <MolWeight> (2,132)
437.50834

>  <Cat> (2,132)
S4846

>  <Name> (2,132)
Meropenem Trihydrate

>  <Synonyms> (2,132)
N/A

>  <Target> (2,132)
Anti-infection

>  <Form> (2,132)
trihydrate 

>  <CAS> (2,132)
119478-56-7

>  <URL> (2,132)
http://selleckchem.com/products/meropenem-trihydrate.html

$$$$
S4850 Flucloxacillin sodium.cdx
csChFnd80/10092410252D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.8576    5.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    5.5683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4455    5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    3.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5855    6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    6.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    2.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3306    5.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592    3.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    7.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459    7.2388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1549    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    4.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    4.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    6.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    4.6613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    5.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
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 26 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,133)
2133

>  <Formula> (2,133)
C19H16ClFN3NaO5S

>  <MolWeight> (2,133)
475.8536132

>  <Cat> (2,133)
S4850

>  <Name> (2,133)
Flucloxacillin sodium

>  <Synonyms> (2,133)
floxacillin sodium

>  <Target> (2,133)
Anti-infection

>  <Form> (2,133)
sodium salt 

>  <CAS> (2,133)
1847-24-1

>  <URL> (2,133)
http://selleckchem.com/products/flucloxacillin-sodium.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4246    4.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,134)
2134

>  <Formula> (2,134)
C20H27NaO5S

>  <MolWeight> (2,134)
402.48015

>  <Cat> (2,134)
S4853

>  <Name> (2,134)
Ecabet sodium

>  <Synonyms> (2,134)
TA-2711, TA-2711E

>  <Target> (2,134)
Others

>  <Form> (2,134)
sodium salt 

>  <CAS> (2,134)
86408-72-2

>  <URL> (2,134)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S4865 Cefetamet pivoxil hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,135)
2135

>  <Formula> (2,135)
C20H26ClN5O7S2

>  <MolWeight> (2,135)
548.03274

>  <Cat> (2,135)
S4865

>  <Name> (2,135)
Cefetamet pivoxil hydrochloride

>  <Synonyms> (2,135)
N/A

>  <Target> (2,135)
Anti-infection

>  <Form> (2,135)
hydrochloride 

>  <CAS> (2,135)
111696-23-2

>  <URL> (2,135)
http://selleckchem.com/products/cefetamet-pivoxil-hydrochloride.html

$$$$
S4996 AN-2690.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,136)
2136

>  <Formula> (2,136)
C7H6BFO2

>  <MolWeight> (2,136)
151.9307432

>  <Cat> (2,136)
S4996

>  <Name> (2,136)
Tavaborole (AN-2690)

>  <Synonyms> (2,136)
N/A

>  <Target> (2,136)
Anti-infection

>  <Form> (2,136)
free base

>  <CAS> (2,136)
174671-46-6

>  <URL> (2,136)
http://selleckchem.com/products/tavaborole-an-2690.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/10092410252D

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 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,137)
2137

>  <Formula> (2,137)
C24H24F3N5O5S3

>  <MolWeight> (2,137)
615.6680696

>  <Cat> (2,137)
S5069

>  <Name> (2,137)
Dabrafenib Mesylate

>  <Synonyms> (2,137)
GSK2118436 Mesylate

>  <Target> (2,137)
Raf

>  <Form> (2,137)
mesylate

>  <CAS> (2,137)
1195768-06-9

>  <URL> (2,137)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5071 Duloxetine.cdx
csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3845    6.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    4.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    7.1301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    4.9234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4439    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    7.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    8.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    8.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    4.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    4.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2366    4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  6  0  0  0
  7  1  2  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  2  0  0  0  0
  3  5  1  0  0  0  0
  8  4  1  0  0  0  0
 11  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 17 10  1  0  0  0  0
 19 10  2  0  0  0  0
 15 11  1  0  0  0  0
 12 15  1  0  0  0  0
 18 12  1  0  0  0  0
 14 13  1  0  0  0  0
 17 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,138)
2138

>  <Formula> (2,138)
C18H19NOS

>  <MolWeight> (2,138)
297.41456

>  <Cat> (2,138)
S5071

>  <Name> (2,138)
Duloxetine

>  <Synonyms> (2,138)
LY-248686

>  <Target> (2,138)
5-HT Receptor

>  <Form> (2,138)
free base

>  <CAS> (2,138)
116539-59-4

>  <URL> (2,138)
http://selleckchem.com/products/duloxetine.html

$$$$
S5320 Octinoxate.cdx
csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8576    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3447    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7696    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9820    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  4  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,139)
2139

>  <Formula> (2,139)
C18H26O3

>  <MolWeight> (2,139)
290.39724

>  <Cat> (2,139)
S5320

>  <Name> (2,139)
Octinoxate

>  <Synonyms> (2,139)
Octyl methoxycinnamate, ethylhexyl methoxycinnamate

>  <Target> (2,139)
Others

>  <Form> (2,139)
free base

>  <CAS> (2,139)
5466-77-3 

>  <URL> (2,139)
http://selleckchem.com/products/octinoxate.html

$$$$
S5322 Sodium gualenate.cdx
csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.5728    5.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    5.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    5.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    5.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    7.2576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    4.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    6.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0961    7.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    7.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    8.6576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8775    3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    8.7146    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,140)
2140

>  <Formula> (2,140)
C15H17NaO3S

>  <MolWeight> (2,140)
300.34845

>  <Cat> (2,140)
S5322

>  <Name> (2,140)
Sodium gualenate

>  <Synonyms> (2,140)
Guaiazulenesulfonate sodium

>  <Target> (2,140)
Immunology & Inflammation related

>  <Form> (2,140)
sodium salt

>  <CAS> (2,140)
6223-35-4

>  <URL> (2,140)
http://selleckchem.com/products/sodium-gualenate.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,141)
2141

>  <Formula> (2,141)
C14H10F3NO5

>  <MolWeight> (2,141)
329.2281096

>  <Cat> (2,141)
S5325

>  <Name> (2,141)
Nitisinone

>  <Synonyms> (2,141)
N/A

>  <Target> (2,141)
Others

>  <Form> (2,141)
free base

>  <CAS> (2,141)
104206-65-7

>  <URL> (2,141)
http://selleckchem.com/products/nitisinone.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/10092410252D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 15 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,142)
2142

>  <Formula> (2,142)
C17H12N2O2

>  <MolWeight> (2,142)
276.28938

>  <Cat> (2,142)
S5327

>  <Name> (2,142)
Meisoindigo

>  <Synonyms> (2,142)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (2,142)
Others

>  <Form> (2,142)
free base

>  <CAS> (2,142)
97207-47-1

>  <URL> (2,142)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/10092410252D

 46 45  0  0  0  0  0  0  0  0999 V2000
    7.3289    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    2.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6775    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1759    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    4.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    2.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5942    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8066    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1693    4.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    6.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2315    5.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2903    6.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    8.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    8.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    6.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    8.3663    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6365    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9232    9.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3476    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7723    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,143)
2143

>  <Formula> (2,143)
C34H56N2O10

>  <MolWeight> (2,143)
652.81584

>  <Cat> (2,143)
S5341

>  <Name> (2,143)
Metroprolol succinate

>  <Synonyms> (2,143)
Metoprolol succinate

>  <Target> (2,143)
Adrenergic Receptor

>  <Form> (2,143)
succinate

>  <CAS> (2,143)
98418-47-4

>  <URL> (2,143)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5155 Raffinose.cdx
csChFnd80/10092410252D

 34 36  0  0  0  0  0  0  0  0999 V2000
   11.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4975    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2882    2.1053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2944    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0851    4.2107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0912    5.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818    6.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8878    7.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6784    8.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845    9.8209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4751   10.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    9.8314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0776    8.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    8.8992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3555    7.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    9.6043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7244    9.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   10.9724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3706   12.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   11.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999   10.5156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9060   11.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3247   10.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3126    7.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6602    4.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    2.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6479    1.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0665    0.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    7.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  6  0  0  0
  5 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
 13 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,144)
2144

>  <Formula> (2,144)
C18H32O16

>  <MolWeight> (2,144)
504.43708

>  <Cat> (2,144)
S5155

>  <Name> (2,144)
Raffinose

>  <Synonyms> (2,144)
Melitose, Melitriose

>  <Target> (2,144)
Others

>  <Form> (2,144)
free base

>  <CAS> (2,144)
512-69-6

>  <URL> (2,144)
http://selleckchem.com/products/raffinose.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/10092410252D

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    6.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    8.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    8.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    7.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   10.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956   11.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   12.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855   10.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378   10.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424   11.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525   12.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0002   11.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362   11.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689    4.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565    4.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565    5.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0440    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,145)
2145

>  <Formula> (2,145)
C33H39N5O7S

>  <MolWeight> (2,145)
649.75706

>  <Cat> (2,145)
S5234

>  <Name> (2,145)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (2,145)
Intedanib, BIBF 1120

>  <Target> (2,145)
VEGFR,FGFR,PDGFR

>  <Form> (2,145)
ethanesulfonate 

>  <CAS> (2,145)
656247-18-6

>  <URL> (2,145)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/10092410252D

 41 44  0  0  0  0  0  0  0  0999 V2000
   10.8290    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    7.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    7.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500    9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6194    9.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
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 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,146)
2146

>  <Formula> (2,146)
C29H31FN4O7

>  <MolWeight> (2,146)
566.5774432

>  <Cat> (2,146)
S5242

>  <Name> (2,146)
Cediranib Maleate

>  <Synonyms> (2,146)
AZD-2171 maleate

>  <Target> (2,146)
VEGFR

>  <Form> (2,146)
maleate

>  <CAS> (2,146)
 857036-77-2

>  <URL> (2,146)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5256 Benproperine phosphate.cdx
csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4512    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6637    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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 24 25  1  0  0  0  0
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M  END
>  <Mol_ID> (2,147)
2147

>  <Formula> (2,147)
C21H30NO5P

>  <MolWeight> (2,147)
407.440361

>  <Cat> (2,147)
S5256

>  <Name> (2,147)
Benproperine phosphate

>  <Synonyms> (2,147)
Blascorid, Pirexyl phosphate

>  <Target> (2,147)
Others

>  <Form> (2,147)
phosphate 

>  <CAS> (2,147)
19428-14-9

>  <URL> (2,147)
http://selleckchem.com/products/benproperine-phosphate.html

$$$$
S5258 Revefenacin.cdx
csChFnd80/10092410252D

 44 48  0  0  0  0  0  0  0  0999 V2000
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    0.0000    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6994    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4610    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,148)
2148

>  <Formula> (2,148)
C35H43N5O4

>  <MolWeight> (2,148)
597.74702

>  <Cat> (2,148)
S5258

>  <Name> (2,148)
Revefenacin

>  <Synonyms> (2,148)
TD-4208, GSK-1160724

>  <Target> (2,148)
AChR

>  <CAS> (2,148)
864750-70-9

>  <URL> (2,148)
http://selleckchem.com/products/revefenacin.html

$$$$
S5266 Stiripentol.cdx
csChFnd80/10092410252D

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    3.3151    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9310    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,149)
2149

>  <Formula> (2,149)
C14H18O3

>  <MolWeight> (2,149)
234.29092

>  <Cat> (2,149)
S5266

>  <Name> (2,149)
Stiripentol

>  <Synonyms> (2,149)
BCX2600

>  <Target> (2,149)
Others

>  <CAS> (2,149)
49763-96-4

>  <URL> (2,149)
http://selleckchem.com/products/stiripentol.html

$$$$
S5281 Dapiprazole Hydrochloride.cdx
csChFnd80/10092410252D

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    9.1002    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    1.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,150)
2150

>  <Formula> (2,150)
C19H28ClN5

>  <MolWeight> (2,150)
361.91212

>  <Cat> (2,150)
S5281

>  <Name> (2,150)
Dapiprazole Hydrochloride

>  <Synonyms> (2,150)
Glamidolo Hydrochloride, Reversil Hydrochloride

>  <Target> (2,150)
Adrenergic Receptor

>  <Form> (2,150)
hydrochloride

>  <CAS> (2,150)
72822-13-0

>  <URL> (2,150)
http://selleckchem.com/products/dapiprazole-hydrochloride.html

$$$$
S5350 Cefpodoxime proxetil.cdx
csChFnd80/10092410252D

 38 40  0  0  0  0  0  0  0  0999 V2000
    9.6757    4.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2748    4.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    6.3797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6781    6.3764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8857    4.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    7.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    7.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    8.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    7.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284    7.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8917    7.0742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000    4.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    7.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    2.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    6.3146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    0.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029    6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    0.7958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2685    9.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5172    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7640    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3124    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143    9.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5239    4.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9407    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530   11.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7186    4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1891    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9407    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    7.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 23  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  1  0  0  0
 12  4  1  0  0  0  0
  4 38  1  6  0  0  0
  7  5  1  0  0  0  0
 13  5  2  0  0  0  0
  6  8  1  0  0  0  0
  9  6  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  1  0  0  0  0
 24  7  2  0  0  0  0
  8 11  1  0  0  0  0
 22  8  2  0  0  0  0
 14  9  2  0  0  0  0
 11 10  1  0  0  0  0
 25 11  2  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 29 13  1  0  0  0  0
 28 14  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  0  0  0  0
 26 15  2  0  0  0  0
 27 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21 17  1  0  0  0  0
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 33 21  1  0  0  0  0
 30 22  1  0  0  0  0
 32 27  1  0  0  0  0
 31 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,151)
2151

>  <Formula> (2,151)
C21H27N5O9S2

>  <MolWeight> (2,151)
557.59718

>  <Cat> (2,151)
S5350

>  <Name> (2,151)
Cefpodoxime proxetil

>  <Synonyms> (2,151)
N/A

>  <Target> (2,151)
Anti-infection

>  <Form> (2,151)
free base

>  <CAS> (2,151)
87239-81-4

>  <URL> (2,151)
http://selleckchem.com/products/cefpodoxime-proxetil.html

$$$$
S5355 Piperaquine phosphate.cdx
csChFnd80/10092410252D

 42 46  0  0  0  0  0  0  0  0999 V2000
   14.5492    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,152)
2152

>  <Formula> (2,152)
C29H35Cl2N6O4P

>  <MolWeight> (2,152)
633.505761

>  <Cat> (2,152)
S5355

>  <Name> (2,152)
Piperaquine phosphate

>  <Synonyms> (2,152)
N/A

>  <Target> (2,152)
Anti-infection

>  <Form> (2,152)
phosphate 

>  <CAS> (2,152)
85547-56-4

>  <URL> (2,152)
http://selleckchem.com/products/piperaquine-phosphate.html

$$$$
S5359 Butoconazole.cdx
csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.7834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,153)
2153

>  <Formula> (2,153)
C19H17Cl3N2S

>  <MolWeight> (2,153)
411.77568

>  <Cat> (2,153)
S5359

>  <Name> (2,153)
Butoconazole

>  <Synonyms> (2,153)
N/A

>  <Target> (2,153)
Anti-infection

>  <Form> (2,153)
free base

>  <CAS> (2,153)
64872-76-0

>  <URL> (2,153)
http://selleckchem.com/products/butoconazole.html

$$$$
S5362 Citicholine.cdx
csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8356    3.9789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    3.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794    5.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4111    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    4.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3469    5.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9368    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    3.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    5.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    4.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    6.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4175    2.9369    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.8093    2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2884    1.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446    4.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3876    1.5538    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.6718    2.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1330    0.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725    0.2844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8080    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0858    1.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2183    1.1304    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.0328    2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3596    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,154)
2154

>  <Formula> (2,154)
C14H26N4O11P2

>  <MolWeight> (2,154)
488.323962

>  <Cat> (2,154)
S5362

>  <Name> (2,154)
Citicholine

>  <Synonyms> (2,154)
CDP-choline, cytidine 5'-diphosphocholine

>  <Target> (2,154)
Others

>  <Form> (2,154)
inner salt

>  <CAS> (2,154)
987-78-0

>  <URL> (2,154)
http://selleckchem.com/products/citicholine.html

$$$$
S5363 Pikamilone.cdx
csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,155)
2155

>  <Formula> (2,155)
C10H12N2O3

>  <MolWeight> (2,155)
208.21388

>  <Cat> (2,155)
S5363

>  <Name> (2,155)
Pikamilone

>  <Synonyms> (2,155)
N/A

>  <Target> (2,155)
Others

>  <Form> (2,155)
free base

>  <CAS> (2,155)
34562-97-5

>  <URL> (2,155)
http://selleckchem.com/products/pikamilone.html

$$$$
S5367 Ethyl Oleate.cdx
csChFnd80/10092410252D

 22 21  0  0  0  0  0  0  0  0999 V2000
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,156)
2156

>  <Formula> (2,156)
C20H38O2

>  <MolWeight> (2,156)
310.51452

>  <Cat> (2,156)
S5367

>  <Name> (2,156)
Ethyl Oleate

>  <Synonyms> (2,156)
Oleic acid ethyl ester

>  <Target> (2,156)
Others

>  <Form> (2,156)
free base

>  <CAS> (2,156)
111-62-6 

>  <URL> (2,156)
http://selleckchem.com/products/ethyl-oleate.html

$$$$
S5368 Lactitol.cdx
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8560    3.5102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0684    4.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    2.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0684    5.6108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6378    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0689    1.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    6.3096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8538    6.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    5.6113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2787    7.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    5.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    7.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    1.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    4.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,157)
2157

>  <Formula> (2,157)
C12H24O11

>  <MolWeight> (2,157)
344.31236

>  <Cat> (2,157)
S5368

>  <Name> (2,157)
Lactitol

>  <Synonyms> (2,157)
N/A

>  <Target> (2,157)
Others

>  <Form> (2,157)
free base

>  <CAS> (2,157)
 585-86-4

>  <URL> (2,157)
http://selleckchem.com/products/lactitol.html

$$$$
S5377 Dibutyl phthalate.cdx
csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,158)
2158

>  <Formula> (2,158)
C16H22O4

>  <MolWeight> (2,158)
278.34348

>  <Cat> (2,158)
S5377

>  <Name> (2,158)
Dibutyl phthalate

>  <Synonyms> (2,158)
N/A

>  <Target> (2,158)
Others

>  <Form> (2,158)
free base

>  <CAS> (2,158)
84-74-2

>  <URL> (2,158)
http://selleckchem.com/products/dibutyl-phthalate.html

$$$$
S5378 Dimethyl phthalate.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4240    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,159)
2159

>  <Formula> (2,159)
C10H10O4

>  <MolWeight> (2,159)
194.184

>  <Cat> (2,159)
S5378

>  <Name> (2,159)
Dimethyl phthalate

>  <Synonyms> (2,159)
N/A

>  <Target> (2,159)
Others

>  <CAS> (2,159)
131-11-3

>  <URL> (2,159)
http://selleckchem.com/products/dimethyl-phthalate.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/10092410252D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.2592    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.9406    3.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0975    3.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,160)
2160

>  <Formula> (2,160)
C9H12N2Na3O15P3

>  <MolWeight> (2,160)
550.086573

>  <Cat> (2,160)
S5384

>  <Name> (2,160)
UTP, Trisodium Salt

>  <Synonyms> (2,160)
N/A

>  <Target> (2,160)
DNA/RNA Synthesis

>  <Form> (2,160)
Trisodium salt

>  <CAS> (2,160)
19817-92-6 

>  <URL> (2,160)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
Tegaserod maleate.cdx
csChFnd80/10092410252D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8938    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    1.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1726    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8099    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    5.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1523    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0450    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8547    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2547    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1547    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,161)
2161

>  <Formula> (2,161)
C20H27N5O5

>  <MolWeight> (2,161)
417.45888

>  <Cat> (2,161)
S5401

>  <Name> (2,161)
Tegaserod Maleate

>  <Synonyms> (2,161)
N/A

>  <Target> (2,161)
5-HT Receptor

>  <Form> (2,161)
maleate

>  <CAS> (2,161)
189188-57-6

>  <URL> (2,161)
http://selleckchem.com/products/tegaserod-maleate.html

$$$$
S5407 Squalane.cdx
csChFnd80/10092410252D

 30 29  0  0  0  0  0  0  0  0999 V2000
   21.8238    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,162)
2162

>  <Formula> (2,162)
C30H62

>  <MolWeight> (2,162)
422.81328

>  <Cat> (2,162)
S5407

>  <Name> (2,162)
Squalane

>  <Synonyms> (2,162)
Perhydrosqualene, Dodecahydrosqualene

>  <Target> (2,162)
Others

>  <Form> (2,162)
free base

>  <CAS> (2,162)
 111-01-3

>  <URL> (2,162)
http://selleckchem.com/products/squalane.html

$$$$
S5410 Chloramphenicol sodium succinate.cdx
csChFnd80/10092410252D

 28 27  0  0  0  0  0  0  0  0999 V2000
    7.2579    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0455    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2579    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1077    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    2.0478    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5325    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5325    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1493    4.9559    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,163)
2163

>  <Formula> (2,163)
C15H15Cl2N2NaO8

>  <MolWeight> (2,163)
445.18397

>  <Cat> (2,163)
S5410

>  <Name> (2,163)
Chloramphenicol sodium succinate

>  <Synonyms> (2,163)
N/A

>  <Target> (2,163)
Anti-infection

>  <Form> (2,163)
sodium salt

>  <CAS> (2,163)
982-57-0

>  <URL> (2,163)
http://selleckchem.com/products/chloramphenicol-sodium-succinate.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/10092410252D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2687    2.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116    4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1100    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    4.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,164)
2164

>  <Formula> (2,164)
C10H18O

>  <MolWeight> (2,164)
154.24932

>  <Cat> (2,164)
S5419

>  <Name> (2,164)
1,4-Cineole

>  <Synonyms> (2,164)
Isocineole

>  <Target> (2,164)
Others

>  <Form> (2,164)
free base

>  <CAS> (2,164)
470-67-7

>  <URL> (2,164)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6536    2.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    4.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    4.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313    1.4664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,165)
2165

>  <Formula> (2,165)
C17H21ClN2S

>  <MolWeight> (2,165)
320.88004

>  <Cat> (2,165)
S5428

>  <Name> (2,165)
Promazine hydrochloride

>  <Synonyms> (2,165)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (2,165)
Dopamine Receptor,5-HT Receptor

>  <Form> (2,165)
hydrochloride 

>  <CAS> (2,165)
53-60-1

>  <URL> (2,165)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,166)
2166

>  <Formula> (2,166)
C15H25NO3

>  <MolWeight> (2,166)
267.3639

>  <Cat> (2,166)
S5430

>  <Name> (2,166)
Metoprolol

>  <Synonyms> (2,166)
N/A

>  <Target> (2,166)
Adrenergic Receptor

>  <Form> (2,166)
free base

>  <CAS> (2,166)
51384-51-1

>  <URL> (2,166)
http://selleckchem.com/products/metoprolol.html

$$$$
S5433 Sodium succinate dibasic.cdx
csChFnd80/10092410252D

 10  7  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570    3.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    1.3975    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0818    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    2.0979    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8438    2.0598    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4035    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,167)
2167

>  <Formula> (2,167)
C4H4Na2O4

>  <MolWeight> (2,167)
162.0517

>  <Cat> (2,167)
S5433

>  <Name> (2,167)
Sodium succinate

>  <Synonyms> (2,167)
Sodium 3-carboxypropanoate, Disodium butanedioate

>  <Target> (2,167)
Others

>  <Form> (2,167)
disodium salt

>  <CAS> (2,167)
150-90-3

>  <URL> (2,167)
http://selleckchem.com/products/sodium-succinate.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/10092410252D

 32 30  0  0  0  0  0  0  0  0999 V2000
   14.9307    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9307    4.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    4.9126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9050    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3713    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5473    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7684    2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5512    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9805    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    0.0514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7918    4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    4.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2090    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3811    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2095    6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,168)
2168

>  <Formula> (2,168)
C23H36Cl3N3O3

>  <MolWeight> (2,168)
508.90924

>  <Cat> (2,168)
S5435

>  <Name> (2,168)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (2,168)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (2,168)
Others

>  <Form> (2,168)
dihydrochloride, dihydrate

>  <CAS> (2,168)
6151-30-0

>  <URL> (2,168)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,169)
2169

>  <Formula> (2,169)
C20H19NO8S

>  <MolWeight> (2,169)
433.43176

>  <Cat> (2,169)
S5440

>  <Name> (2,169)
Berberine Sulfate

>  <Synonyms> (2,169)
Umbellatine Sulfate

>  <Target> (2,169)
Anti-infection

>  <Form> (2,169)
sulfate 

>  <CAS> (2,169)
633-66-9

>  <URL> (2,169)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/10092410252D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
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  7 13  2  0  0  0  0
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 11 16  2  0  0  0  0
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 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,170)
2170

>  <Formula> (2,170)
C20H14ClNO4

>  <MolWeight> (2,170)
367.78246

>  <Cat> (2,170)
S5452

>  <Name> (2,170)
Sanguinarine chloride

>  <Synonyms> (2,170)
N/A

>  <Target> (2,170)
phosphatase

>  <Form> (2,170)
chloride 

>  <CAS> (2,170)
5578-73-4

>  <URL> (2,170)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 17  1  0  0  0  0
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 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
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 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,171)
2171

>  <Formula> (2,171)
C21H20O12

>  <MolWeight> (2,171)
464.3763

>  <Cat> (2,171)
S5453

>  <Name> (2,171)
Hyperoside

>  <Synonyms> (2,171)
Hyperin, Quercetin 3-galactoside

>  <Target> (2,171)
Others

>  <Form> (2,171)
free base

>  <CAS> (2,171)
482-36-0

>  <URL> (2,171)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/10092410252D

 60 67  0  0  0  0  0  0  0  0999 V2000
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  2 39  1  1  0  0  0
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  1 40  1  6  0  0  0
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  4 41  1  6  0  0  0
  1  6  1  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (2,172)
2172

>  <Formula> (2,172)
C42H68O13

>  <MolWeight> (2,172)
780.98152

>  <Cat> (2,172)
S5454

>  <Name> (2,172)
Saikosaponin D

>  <Synonyms> (2,172)
N/A

>  <Target> (2,172)
ATPase

>  <Form> (2,172)
free base

>  <CAS> (2,172)
20874-52-6

>  <URL> (2,172)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,173)
2173

>  <Formula> (2,173)
C22H26O11

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466.43524

>  <Cat> (2,173)
S5457

>  <Name> (2,173)
Curculigoside

>  <Synonyms> (2,173)
Curculigoside A

>  <Target> (2,173)
Immunology & Inflammation related

>  <Form> (2,173)
free base

>  <CAS> (2,173)
85643-19-2

>  <URL> (2,173)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/10092410252D

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2174

>  <Formula> (2,174)
C29H36O15

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624.58714

>  <Cat> (2,174)
S5458

>  <Name> (2,174)
Verbascoside

>  <Synonyms> (2,174)
Acteoside, Kusaginin

>  <Target> (2,174)
Immunology & Inflammation related

>  <Form> (2,174)
free base

>  <CAS> (2,174)
61276-17-3

>  <URL> (2,174)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,175)
2175

>  <Formula> (2,175)
C15H22O9

>  <MolWeight> (2,175)
346.32978

>  <Cat> (2,175)
S5459

>  <Name> (2,175)
Aucubin

>  <Synonyms> (2,175)
Rhinanthin

>  <Target> (2,175)
Immunology & Inflammation related

>  <Form> (2,175)
free base

>  <CAS> (2,175)
479-98-1

>  <URL> (2,175)
http://selleckchem.com/products/aucubin.html

$$$$
S5460 Vitexin-2-O-rhaMnoside.cdx
csChFnd80/10092410252D

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 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  1  0  0  0
 20 23  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  6  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (2,176)
2176

>  <Formula> (2,176)
C27H30O14

>  <MolWeight> (2,176)
578.5187

>  <Cat> (2,176)
S5460

>  <Name> (2,176)
Vitexin-2-O-rhaMnoside

>  <Synonyms> (2,176)
2''-O-Rhamnosylvitexin, Apigenin-8-C-glucoside

>  <Target> (2,176)
Others

>  <Form> (2,176)
free base

>  <CAS> (2,176)
64820-99-1

>  <URL> (2,176)
http://selleckchem.com/products/vitexin-2-o-rhamnoside.html

$$$$
S5473 Pivmecillinam hydrochloride.cdx
csChFnd80/10092410252D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.1010    2.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010    4.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4329    2.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7179    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    4.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4329    4.6720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8346    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    1.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472    5.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    0.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    4.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2403    1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    5.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5240    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    6.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5640    2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    7.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    4.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9359    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2325    3.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010    5.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.2502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9589    2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2522    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2882    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 27  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,177)
2177

>  <Formula> (2,177)
C21H34ClN3O5S

>  <MolWeight> (2,177)
476.02976

>  <Cat> (2,177)
S5473

>  <Name> (2,177)
Pivmecillinam hydrochloride

>  <Synonyms> (2,177)
N/A

>  <Target> (2,177)
Anti-infection

>  <Form> (2,177)
hydrochloride 

>  <CAS> (2,177)
32887-03-9

>  <URL> (2,177)
http://selleckchem.com/products/pivmecillinam-hydrochloride.html

$$$$
S5480 Clidinium Bromide.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.8108    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    2.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    6.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    5.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    7.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481    4.3289    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6786    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129    3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    6.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9859    4.3762    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9590    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1941    3.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    5.5372    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,178)
2178

>  <Formula> (2,178)
C22H26BrNO3

>  <MolWeight> (2,178)
432.35074

>  <Cat> (2,178)
S5480

>  <Name> (2,178)
Clidinium Bromide

>  <Synonyms> (2,178)
N/A

>  <Target> (2,178)
AChR

>  <Form> (2,178)
bromide 

>  <CAS> (2,178)
3485-62-9

>  <URL> (2,178)
http://selleckchem.com/products/clidinium-bromide.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9214    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    5.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    8.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    6.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    3.3658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,179)
2179

>  <Formula> (2,179)
C18H23ClN2

>  <MolWeight> (2,179)
302.84162

>  <Cat> (2,179)
S5485

>  <Name> (2,179)
Desipramine Hydrochloride

>  <Synonyms> (2,179)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (2,179)
5-HT Receptor

>  <Form> (2,179)
hydrochloride 

>  <CAS> (2,179)
 58-28-6

>  <URL> (2,179)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328    7.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0953    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6512    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0782    4.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,180)
2180

>  <Formula> (2,180)
C22H29FO4

>  <MolWeight> (2,180)
376.4616632

>  <Cat> (2,180)
S5486

>  <Name> (2,180)
Fluorometholone

>  <Synonyms> (2,180)
Oxylone

>  <Target> (2,180)
Glucocorticoid Receptor

>  <Form> (2,180)
free base

>  <CAS> (2,180)
426-13-1

>  <URL> (2,180)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5496 Guanethidine Monosulfate.cdx
csChFnd80/10092410252D

 19 18  0  0  0  0  0  0  0  0999 V2000
   13.1603    2.0488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7603    2.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1603    3.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1603    0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681    3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    1.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,181)
2181

>  <Formula> (2,181)
C10H24N4O4S

>  <MolWeight> (2,181)
296.38696

>  <Cat> (2,181)
S5496

>  <Name> (2,181)
Guanethidine Monosulfate

>  <Synonyms> (2,181)
N/A

>  <Target> (2,181)
Others

>  <Form> (2,181)
sulfate 

>  <CAS> (2,181)
645-43-2

>  <URL> (2,181)
http://selleckchem.com/products/guanethidine-monosulfate.html

$$$$
S5514 Lanthanum(III) chloride heptahydrate.cdx
csChFnd80/10092410252D

 11  3  0  0  0  0  0  0  0  0999 V2000
    9.0543    1.4000    0.0000 La  0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    2.0905    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2412    2.0650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   10.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,182)
2182

>  <Formula> (2,182)
Cl3H14LaO7

>  <MolWeight> (2,182)
371.37146

>  <Cat> (2,182)
S5514

>  <Name> (2,182)
Lanthanum(III) chloride heptahydrate

>  <Synonyms> (2,182)
N/A

>  <Target> (2,182)
Calcium Channel

>  <Form> (2,182)
salt

>  <CAS> (2,182)
10025-84-0

>  <URL> (2,182)
http://selleckchem.com/products/lanthanum-iii-chloride-heptahydrate.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/10092410252D

 18 13  0  0  0  0  0  0  0  0999 V2000
    7.2854    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543    0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,183)
2183

>  <Formula> (2,183)
C10H30Cl4N4

>  <MolWeight> (2,183)
348.184

>  <Cat> (2,183)
S5524

>  <Name> (2,183)
Spermine Tetrahydrochloride

>  <Synonyms> (2,183)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (2,183)
Others

>  <Form> (2,183)
tetrahydrochloride 

>  <CAS> (2,183)
306-67-2

>  <URL> (2,183)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/10092410252D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5576    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1949    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4073    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8322    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2613    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,184)
2184

>  <Formula> (2,184)
C25H37NO4

>  <MolWeight> (2,184)
415.56558

>  <Cat> (2,184)
S5527

>  <Name> (2,184)
Salmeterol

>  <Synonyms> (2,184)
Astmerole, GR-33343X, SN408D

>  <Target> (2,184)
Adrenergic Receptor

>  <Form> (2,184)
free base

>  <CAS> (2,184)
89365-50-4

>  <URL> (2,184)
http://selleckchem.com/products/salmeterol.html

$$$$
S5528 Acetophenone.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4174    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,185)
2185

>  <Formula> (2,185)
C8H8O

>  <MolWeight> (2,185)
120.14852

>  <Cat> (2,185)
S5528

>  <Name> (2,185)
Acetophenone

>  <Synonyms> (2,185)
Methyl phenyl ketone, Phenylethanone

>  <Target> (2,185)
Others

>  <Form> (2,185)
free base

>  <CAS> (2,185)
98-86-2

>  <URL> (2,185)
http://selleckchem.com/products/acetophenone.html

$$$$
S5530 Geraniol.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,186)
2186

>  <Formula> (2,186)
C10H18O

>  <MolWeight> (2,186)
154.24932

>  <Cat> (2,186)
S5530

>  <Name> (2,186)
Geraniol

>  <Synonyms> (2,186)
N/A

>  <Target> (2,186)
Others

>  <Form> (2,186)
free base

>  <CAS> (2,186)
106-24-1

>  <URL> (2,186)
http://selleckchem.com/products/geraniol.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/10092410252D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5989    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    2.8280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270    4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    4.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4914    3.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    1.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1638    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527    4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    4.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  2  0  0  0  0
 14  1  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,187)
2187

>  <Formula> (2,187)
C17H20N2O2

>  <MolWeight> (2,187)
284.3529

>  <Cat> (2,187)
S5538

>  <Name> (2,187)
Tropisetron

>  <Synonyms> (2,187)
ICS 205-930

>  <Target> (2,187)
5-HT Receptor,AChR

>  <Form> (2,187)
free base

>  <CAS> (2,187)
89565-68-4

>  <URL> (2,187)
http://selleckchem.com/products/tropisetron.html

$$$$
S5541 Dimetridazole.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4276    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.3968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6471    2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    3.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0984    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0372    2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,188)
2188

>  <Formula> (2,188)
C5H7N3O2

>  <MolWeight> (2,188)
141.12798

>  <Cat> (2,188)
S5541

>  <Name> (2,188)
Dimetridazole

>  <Synonyms> (2,188)
N/A

>  <Target> (2,188)
Anti-infection

>  <Form> (2,188)
free base

>  <CAS> (2,188)
551-92-8

>  <URL> (2,188)
http://selleckchem.com/products/dimetridazole.html

$$$$
S5543 1, 10-Phenanthroline monohydrate.cdx
csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7963    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    1.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    5.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,189)
2189

>  <Formula> (2,189)
C12H10N2O

>  <MolWeight> (2,189)
198.2206

>  <Cat> (2,189)
S5543

>  <Name> (2,189)
1, 10-Phenanthroline monohydrate

>  <Synonyms> (2,189)
Phenanthroline monohydrate

>  <Target> (2,189)
Others

>  <Form> (2,189)
hydrate 

>  <CAS> (2,189)
5144-89-8

>  <URL> (2,189)
http://selleckchem.com/products/1-10-phenanthroline-monohydrate.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,190)
2190

>  <Formula> (2,190)
C5H10O5

>  <MolWeight> (2,190)
150.1299

>  <Cat> (2,190)
S5544

>  <Name> (2,190)
D-Ribose

>  <Synonyms> (2,190)
N/A

>  <Target> (2,190)
Others

>  <Form> (2,190)
free base

>  <CAS> (2,190)
 50-69-1

>  <URL> (2,190)
http://selleckchem.com/products/d-ribose.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/10092410252D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,191)
2191

>  <Formula> (2,191)
C3H7NO3

>  <MolWeight> (2,191)
105.09258

>  <Cat> (2,191)
S5545

>  <Name> (2,191)
DL-Serine

>  <Synonyms> (2,191)
N/A

>  <Target> (2,191)
PKM

>  <CAS> (2,191)
302-84-1

>  <URL> (2,191)
http://selleckchem.com/products/dl-serine.html

$$$$
S5549 DL-Arginine.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,192)
2192

>  <Formula> (2,192)
C6H14N4O2

>  <MolWeight> (2,192)
174.20096

>  <Cat> (2,192)
S5549

>  <Name> (2,192)
DL-Arginine

>  <Synonyms> (2,192)
N/A

>  <Target> (2,192)
Others

>  <Form> (2,192)
free base

>  <CAS> (2,192)
7200-25-1

>  <URL> (2,192)
http://selleckchem.com/products/dl-arginine.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/10092410252D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.0204    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    4.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    4.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    4.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    4.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    5.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    7.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    9.3866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    8.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    2.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    4.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   10.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   10.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 13 23  2  0  0  0  0
 16 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 31  1  0  0  0  0
 21 32  2  0  0  0  0
 21 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,193)
2193

>  <Formula> (2,193)
C24H26N4O5S

>  <MolWeight> (2,193)
482.55204

>  <Cat> (2,193)
S5552

>  <Name> (2,193)
Amenamevir

>  <Synonyms> (2,193)
ASP2151

>  <Form> (2,193)
free base

>  <CAS> (2,193)
841301-32-4

>  <URL> (2,193)
http://selleckchem.com/products/amenamevir.html

$$$$
S5553 Kasugamycin hydrochloride.cdx
csChFnd80/10092410252D

 27 27  0  0  0  0  0  0  0  0999 V2000
    9.6927    2.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4808    1.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    1.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6927    3.8349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2689    2.4320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1356    2.4343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9121    0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.5390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4847    4.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    1.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2689    3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1356    3.8310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3447    1.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    5.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    0.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    4.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3384    4.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.8514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0560    5.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  1  1  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 11 17  1  0  0  0  0
 12 18  1  6  0  0  0
 15 19  1  0  0  0  0
 17 20  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,194)
2194

>  <Formula> (2,194)
C14H26ClN3O9

>  <MolWeight> (2,194)
415.82394

>  <Cat> (2,194)
S5553

>  <Name> (2,194)
Kasugamycin hydrochloride

>  <Synonyms> (2,194)
N/A

>  <Target> (2,194)
Anti-infection

>  <Form> (2,194)
hydrochloride 

>  <CAS> (2,194)
19408-46-9

>  <URL> (2,194)
http://selleckchem.com/products/kasugamycin-hydrochloride.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/10092410252D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,195)
2195

>  <Formula> (2,195)
C49H76O20

>  <MolWeight> (2,195)
985.11574

>  <Cat> (2,195)
S5554

>  <Name> (2,195)
Lanatoside C

>  <Synonyms> (2,195)
N/A

>  <Target> (2,195)
ATPase

>  <Form> (2,195)
free base

>  <CAS> (2,195)
17575-22-3

>  <URL> (2,195)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5555 Pamabrom.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,196)
2196

>  <Formula> (2,196)
C11H18BrN5O3

>  <MolWeight> (2,196)
348.19632

>  <Cat> (2,196)
S5555

>  <Name> (2,196)
Pamabrom

>  <Synonyms> (2,196)
N/A

>  <Target> (2,196)
Others

>  <Form> (2,196)
salt

>  <CAS> (2,196)
606-04-2

>  <URL> (2,196)
http://selleckchem.com/products/pamabrom.html

$$$$
S5556 (-)-Sparteini Sulfas.cdx
csChFnd80/10092410252D

 31 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,197)
2197

>  <Formula> (2,197)
C15H38N2O9S

>  <MolWeight> (2,197)
422.53522

>  <Cat> (2,197)
S5556

>  <Name> (2,197)
(-)-Sparteine Sulfate

>  <Synonyms> (2,197)
N/A

>  <Target> (2,197)
Sodium Channel

>  <Form> (2,197)
sulfate pentahydrate

>  <CAS> (2,197)
1556278

>  <URL> (2,197)
http://selleckchem.com/products/sparteini-sulfas.html

$$$$
S5558 D-Pantothenate Sodium.cdx
csChFnd80/10092410252D

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    7.2084    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9458    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0335    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,198)
2198

>  <Formula> (2,198)
C9H16NNaO5

>  <MolWeight> (2,198)
241.21681

>  <Cat> (2,198)
S5558

>  <Name> (2,198)
D-Pantothenate Sodium

>  <Synonyms> (2,198)
N/A

>  <Target> (2,198)
Vitamin

>  <Form> (2,198)
sodium salt

>  <CAS> (2,198)
867-81-2

>  <URL> (2,198)
http://selleckchem.com/products/d-pantothenate-sodium.html

$$$$
S5562 2-Hydroxybenzyl alcohol.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6364    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,199)
2199

>  <Formula> (2,199)
C7H8O2

>  <MolWeight> (2,199)
124.13722

>  <Cat> (2,199)
S5562

>  <Name> (2,199)
2-Hydroxybenzyl alcohol

>  <Synonyms> (2,199)
2-Hydroxybenzyl alcohol, Salicain, Diathesin, Saligenin, Saligenol, o-Methylolphenol; ¦Á,2-Toluenedio

>  <Target> (2,199)
Others

>  <Form> (2,199)
free base

>  <CAS> (2,199)
32880

>  <URL> (2,199)
http://selleckchem.com/products/2-hydroxybenzyl-alcohol.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/10092410252D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8468    3.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8468    4.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6302    5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    2.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    7.6873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1153    7.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    6.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5398    7.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7522    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9647    7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7532    1.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0  0  0  0
  4 10  1  6  0  0  0
 22 23  1  0  0  0  0
  1  6  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  5 11  1  1  0  0  0
 22 25  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  2  0  0  0  0
 26 27  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  3  7  1  1  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
 14 18  1  0  0  0  0
  1  8  1  1  0  0  0
  8 28  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2  9  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,200)
2200

>  <Formula> (2,200)
C24H35ClO9

>  <MolWeight> (2,200)
502.9823

>  <Cat> (2,200)
S5566

>  <Name> (2,200)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (2,200)
N/A

>  <Target> (2,200)
SGLT

>  <Form> (2,200)
monohydrate

>  <CAS> (2,200)
960404-48-2

>  <URL> (2,200)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5567 Trimethadione.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    3.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    0.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,201)
2201

>  <Formula> (2,201)
C6H9NO3

>  <MolWeight> (2,201)
143.14056

>  <Cat> (2,201)
S5567

>  <Name> (2,201)
Trimethadione

>  <Synonyms> (2,201)
N/A

>  <Target> (2,201)
Others

>  <CAS> (2,201)
127-48-0

>  <URL> (2,201)
http://selleckchem.com/products/trimethadione.html

$$$$
S5571 L-Asparagine.cdx
csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,202)
2202

>  <Formula> (2,202)
C4H8N2O3

>  <MolWeight> (2,202)
132.11792

>  <Cat> (2,202)
S5571

>  <Name> (2,202)
L-Asparagine

>  <Synonyms> (2,202)
2-Aminosuccinamic acid, alpha-aminosuccinamic acid

>  <Target> (2,202)
Others

>  <Form> (2,202)
free base

>  <CAS> (2,202)
70-47-3

>  <URL> (2,202)
http://selleckchem.com/products/l-asparagine.html

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/10092410252D

 67 69  0  0  0  0  0  0  0  0999 V2000
    8.2441    5.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    4.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    5.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3423    6.6439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    3.1896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5506    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    6.6440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4450   10.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4450    8.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6793    7.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9087    8.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9087   10.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   10.7187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6650   12.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    7.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   10.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4811    7.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5399    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9956    6.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2243    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9953    4.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2047    3.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585    4.2514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6700    5.6290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4553    6.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9459    5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2127    7.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8928    6.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    6.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    5.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6111    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    2.0949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8723    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    2.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8758    4.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0958    3.4775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0873    2.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3075    1.3990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5414    2.0793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5450    3.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3193    4.1632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3108    5.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7610    4.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7610    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5310    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1227    5.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9909    3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9009    9.7705    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8959   11.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2989    9.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8959    8.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5030    9.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 19  1  6  0  0  0
  2  5  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  7 20  1  1  0  0  0
 40 42  1  6  0  0  0
  5  6  1  0  0  0  0
 38 43  1  6  0  0  0
  6 22  1  0  0  0  0
  5 44  1  6  0  0  0
  8 13  1  0  0  0  0
  6 45  2  0  0  0  0
  9 10  1  0  0  0  0
 28 46  1  1  0  0  0
 21 24  1  0  0  0  0
 46 47  1  0  0  0  0
 22 23  2  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 23 26  1  0  0  0  0
 25 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 21  7  1  0  0  0  0
 50 54  1  1  0  0  0
 13 14  1  1  0  0  0
 53 55  1  6  0  0  0
  7  4  1  0  0  0  0
 52 56  1  6  0  0  0
 25 30  1  0  0  0  0
 51 57  1  6  0  0  0
 26 27  2  0  0  0  0
 55 58  1  0  0  0  0
 27 28  1  0  0  0  0
 15 59  1  0  0  0  0
 28 29  1  0  0  0  0
 15 60  1  0  0  0  0
 29 30  1  0  0  0  0
 33 61  1  0  0  0  0
  9 15  1  1  0  0  0
 56 62  1  0  0  0  0
 26 31  1  0  0  0  0
 21  1  1  1  0  0  0
  8  9  1  0  0  0  0
 25 32  2  0  0  0  0
  8 16  1  6  0  0  0
 29 33  1  6  0  0  0
  3 34  1  6  0  0  0
 10 17  1  6  0  0  0
 34 35  1  0  0  0  0
  2  3  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 11 18  1  6  0  0  0
  3  4  1  0  0  0  0
 11 19  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (2,203)
2203

>  <Formula> (2,203)
C46H83N2O17P

>  <MolWeight> (2,203)
967.128181

>  <Cat> (2,203)
S5573

>  <Name> (2,203)
Tilmicosin phosphate

>  <Synonyms> (2,203)
N/A

>  <Target> (2,203)
Anti-infection

>  <Form> (2,203)
phosphate 

>  <CAS> (2,203)
137330-13-3

>  <URL> (2,203)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$

csChFnd80/10092410252D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (2,204)
2204

>  <Formula> (2,204)
R

>  <Cat> (2,204)
S5580

>  <Name> (2,204)
Arabic gum

>  <Synonyms> (2,204)
N/A

>  <Target> (2,204)
Others

>  <CAS> (2,204)
2593228

>  <URL> (2,204)
http://selleckchem.com/products/arabic-gum.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (2,205)
2205

>  <Formula> (2,205)
C9H14ClN3O5

>  <MolWeight> (2,205)
279.67756

>  <Cat> (2,205)
S5582

>  <Name> (2,205)
Cytarabine hydrochloride

>  <Synonyms> (2,205)
N/A

>  <Target> (2,205)
DNA/RNA Synthesis

>  <Form> (2,205)
hydrochloride 

>  <CAS> (2,205)
69-74-9

>  <URL> (2,205)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5583 Cinnamyl acetate.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2713    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7160    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    2.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,206)
2206

>  <Formula> (2,206)
C11H12O2

>  <MolWeight> (2,206)
176.21178

>  <Cat> (2,206)
S5583

>  <Name> (2,206)
Cinnamyl acetate

>  <Synonyms> (2,206)
3-Phenylallyl acetate

>  <Target> (2,206)
Others

>  <Form> (2,206)
free base

>  <CAS> (2,206)
103-54-8

>  <URL> (2,206)
http://selleckchem.com/products/cinnamyl-acetate.html

$$$$
S5585 Citronellal.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,207)
2207

>  <Formula> (2,207)
C10H18O

>  <MolWeight> (2,207)
154.24932

>  <Cat> (2,207)
S5585

>  <Name> (2,207)
Citronellal

>  <Synonyms> (2,207)
rhodinal; 2,3-Dihydrocitral

>  <Target> (2,207)
Others

>  <Form> (2,207)
free base

>  <CAS> (2,207)
106-23-0

>  <URL> (2,207)
http://selleckchem.com/products/citronellal.html

$$$$
S5588 Creatine.cdx
csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,208)
2208

>  <Formula> (2,208)
C4H9N3O2

>  <MolWeight> (2,208)
131.13316

>  <Cat> (2,208)
S5588

>  <Name> (2,208)
Creatine

>  <Synonyms> (2,208)
Methylguanidoacetic acid

>  <Target> (2,208)
Others

>  <Form> (2,208)
free base

>  <CAS> (2,208)
57-00-1

>  <URL> (2,208)
http://selleckchem.com/products/creatine.html

$$$$
S5594 ¦Á-Terpineol.cdx
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1483    4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,209)
2209

>  <Formula> (2,209)
C10H18O

>  <MolWeight> (2,209)
154.24932

>  <Cat> (2,209)
S5594

>  <Name> (2,209)
¦Á-Terpineol

>  <Synonyms> (2,209)
N/A

>  <Target> (2,209)
Others

>  <Form> (2,209)
free base

>  <CAS> (2,209)
10482-56-1

>  <URL> (2,209)
http://selleckchem.com/products/alpha-terpineol.html

$$$$
S5596 (1S)-(-)-¦Á-Pinene.cdx
csChFnd80/10092410252D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1829    1.8303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1320    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    3.0775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1661    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    5.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  6  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,210)
2210

>  <Formula> (2,210)
C10H16

>  <MolWeight> (2,210)
136.23404

>  <Cat> (2,210)
S5596

>  <Name> (2,210)
(1S)-(-)-¦Á-Pinene

>  <Synonyms> (2,210)
N/A

>  <Target> (2,210)
Others

>  <Form> (2,210)
free base

>  <CAS> (2,210)
785-26-4

>  <URL> (2,210)
http://selleckchem.com/products/1s-alpha-pinene.html

$$$$
S5597 (1R)-(-)-Menthyl acetate.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8633    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    2.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.7865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2097    2.1032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0101    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    4.9030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4421    4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 12  1  6  0  0  0
  5  4  1  1  0  0  0
M  END
>  <Mol_ID> (2,211)
2211

>  <Formula> (2,211)
C12H22O2

>  <MolWeight> (2,211)
198.30188

>  <Cat> (2,211)
S5597

>  <Name> (2,211)
(1R)-(-)-Menthyl acetate

>  <Synonyms> (2,211)
N/A

>  <Target> (2,211)
Others

>  <Form> (2,211)
free base

>  <CAS> (2,211)
2623-23-6

>  <URL> (2,211)
http://selleckchem.com/products/ 1r-menthyl-acetate.html

$$$$
S5599 Sodium cholate.cdx
csChFnd80/10092410252D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.1253    2.7724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3395    3.4603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9163    3.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1092    1.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3558    4.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6613    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.7886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9324    4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773    5.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1412    5.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3718    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    4.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4824    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    4.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    6.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1412    6.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5204    6.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206    7.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    1.3861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9931    8.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3633    8.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2606    7.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8522    9.7037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1412    4.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2584    9.7533    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,212)
2212

>  <Formula> (2,212)
C24H39NaO5

>  <MolWeight> (2,212)
430.55323

>  <Cat> (2,212)
S5599

>  <Name> (2,212)
Sodium cholate

>  <Synonyms> (2,212)
N/A

>  <Target> (2,212)
Others

>  <Form> (2,212)
sodium salt

>  <CAS> (2,212)
361-09-1

>  <URL> (2,212)
http://selleckchem.com/products/sodium-cholate.html

$$$$
S5614 (+)-Longifolene.cdx
csChFnd80/10092410252D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.3982    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    4.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    3.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    3.6730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0670    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0670    0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    4.1056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9721    5.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    5.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668    5.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 13  1  0  0  0  0
  1 11  1  0  0  0  0
 13  2  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
 15  5  1  0  0  0  0
  8  6  1  1  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 13  6  1  1  0  0  0
 11 12  1  6  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  6  0  0  0
M  END
>  <Mol_ID> (2,213)
2213

>  <Formula> (2,213)
C15H24

>  <MolWeight> (2,213)
204.35106

>  <Cat> (2,213)
S5614

>  <Name> (2,213)
(+)-Longifolene

>  <Synonyms> (2,213)
N/A

>  <Target> (2,213)
Others

>  <Form> (2,213)
free base

>  <CAS> (2,213)
475-20-7

>  <URL> (2,213)
http://selleckchem.com/products/longifolene.html

$$$$
S5618 Hippuric acid.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4282    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,214)
2214

>  <Formula> (2,214)
C9H9NO3

>  <MolWeight> (2,214)
179.17266

>  <Cat> (2,214)
S5618

>  <Name> (2,214)
Hippuric acid

>  <Synonyms> (2,214)
2-Benzamidoacetic acid, Benzoylglycine

>  <Target> (2,214)
Others

>  <Form> (2,214)
free base

>  <CAS> (2,214)
495-69-2

>  <URL> (2,214)
http://selleckchem.com/products/hippuric-acid.html

$$$$
S5628 L-Valine.cdx
csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,215)
2215

>  <Formula> (2,215)
C5H11NO2

>  <MolWeight> (2,215)
117.14634

>  <Cat> (2,215)
S5628

>  <Name> (2,215)
L-Valine

>  <Synonyms> (2,215)
N/A

>  <Target> (2,215)
Others

>  <Form> (2,215)
free base

>  <CAS> (2,215)
72-18-4

>  <URL> (2,215)
http://selleckchem.com/products/l-valine.html

$$$$
S5629 L-Proline.cdx
csChFnd80/10092410252D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2155    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4280    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    1.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,216)
2216

>  <Formula> (2,216)
C5H9NO2

>  <MolWeight> (2,216)
115.13046

>  <Cat> (2,216)
S5629

>  <Name> (2,216)
L-Proline

>  <Synonyms> (2,216)
N/A

>  <Target> (2,216)
Others

>  <Form> (2,216)
free base

>  <CAS> (2,216)
147-85-3

>  <URL> (2,216)
http://selleckchem.com/products/l-proline.html

$$$$
S5630 L-lysine.cdx
csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    3.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,217)
2217

>  <Formula> (2,217)
C6H14N2O2

>  <MolWeight> (2,217)
146.18756

>  <Cat> (2,217)
S5630

>  <Name> (2,217)
L-lysine

>  <Synonyms> (2,217)
N/A

>  <Target> (2,217)
Others

>  <Form> (2,217)
free base

>  <CAS> (2,217)
56-87-1

>  <URL> (2,217)
http://selleckchem.com/products/l-proline.html

$$$$
S5631 L-Alanine.cdx
csChFnd80/10092410252D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2138    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (2,218)
2218

>  <Formula> (2,218)
C3H7NO2

>  <MolWeight> (2,218)
89.09318

>  <Cat> (2,218)
S5631

>  <Name> (2,218)
L-Alanine

>  <Synonyms> (2,218)
N/A

>  <Target> (2,218)
Others

>  <Form> (2,218)
free base

>  <CAS> (2,218)
 56-41-7

>  <URL> (2,218)
http://selleckchem.com/products/l-alanine.html

$$$$
S5632 L-aspartic Acid.cdx
csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,219)
2219

>  <Formula> (2,219)
C4H7NO4

>  <MolWeight> (2,219)
133.10268

>  <Cat> (2,219)
S5632

>  <Name> (2,219)
L-aspartic Acid

>  <Synonyms> (2,219)
N/A

>  <Target> (2,219)
Others

>  <Form> (2,219)
free base

>  <CAS> (2,219)
56-84-8

>  <URL> (2,219)
http://selleckchem.com/products/l-aspartic-acid.html

$$$$
S5633 L-methionine.cdx
csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8508    1.3994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0636    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,220)
2220

>  <Formula> (2,220)
C5H11NO2S

>  <MolWeight> (2,220)
149.21134

>  <Cat> (2,220)
S5633

>  <Name> (2,220)
L-methionine

>  <Synonyms> (2,220)
N/A

>  <Target> (2,220)
Others

>  <Form> (2,220)
free base

>  <CAS> (2,220)
63-68-3

>  <URL> (2,220)
http://selleckchem.com/products/l-methionine.html

$$$$
S5634 L-arginine.cdx
csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0633    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,221)
2221

>  <Formula> (2,221)
C6H14N4O2

>  <MolWeight> (2,221)
174.20096

>  <Cat> (2,221)
S5634

>  <Name> (2,221)
L-arginine

>  <Synonyms> (2,221)
N/A

>  <Target> (2,221)
Others

>  <Form> (2,221)
free base

>  <CAS> (2,221)
74-79-3

>  <URL> (2,221)
http://selleckchem.com/products/l-arginine.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/10092410252D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,222)
2222

>  <Formula> (2,222)
C3H7NO2S

>  <MolWeight> (2,222)
121.15818

>  <Cat> (2,222)
S5635

>  <Name> (2,222)
L-cysteine

>  <Synonyms> (2,222)
N/A

>  <Target> (2,222)
Others

>  <Form> (2,222)
free base

>  <CAS> (2,222)
 52-90-4

>  <URL> (2,222)
http://selleckchem.com/products/l-cysteine.html

$$$$
S3935 Nonivamide.cdx
csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3363    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5432    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5477    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    2.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861    4.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1943    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,223)
2223

>  <Formula> (2,223)
C17H27NO3

>  <MolWeight> (2,223)
293.40118

>  <Cat> (2,223)
S3935

>  <Name> (2,223)
Nonivamide

>  <Synonyms> (2,223)
?Pseudocapsaicin; Pelargonic acid vanillylamide; Nonanoic acid vanillylamide

>  <Target> (2,223)
TRP Channel

>  <Form> (2,223)
free base

>  <CAS> (2,223)
2444-46-4

>  <URL> (2,223)
http://selleckchem.com/products/.html

$$$$
S3966 Nifuratel.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.2599    1.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9737    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    1.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4731    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3378    2.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4136    3.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8997    0.7010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    3.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1079    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.1480    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.5486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,224)
2224

>  <Formula> (2,224)
C10H11N3O5S

>  <MolWeight> (2,224)
285.27644

>  <Cat> (2,224)
S3966

>  <Name> (2,224)
Nifuratel

>  <Synonyms> (2,224)
N/A

>  <Target> (2,224)
Antibacterial

>  <Form> (2,224)
free base

>  <CAS> (2,224)
4936-47-4

>  <URL> (2,224)
http://selleckchem.com/products/.html

$$$$
S5102 Stachyose.cdx
csChFnd80/10092410252D

 49 48  0  0  0  0  0  0  0  0999 V2000
   19.3021    6.4556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2167    5.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6377    6.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4580    7.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5894    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0018    4.8879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6377    8.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2000    8.6817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0018    7.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8788    4.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8236    5.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0018    3.4689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7693    9.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7733   10.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5809    4.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8236    2.7733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2167    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0956    8.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3473    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5809    3.4689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8236    1.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    4.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3473    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8799    4.1458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7111    4.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8799    2.7733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5332    4.1458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7111    2.2075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0673    2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5332    2.7733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7111    0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    4.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110    2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    3.4689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7010    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    2.0776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5228    3.4689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7010    1.3725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1681    1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    2.0776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2616    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9104   13.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   13.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104   12.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104   12.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 24 22  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  1  0  0  0
 27 31  1  0  0  0  0
 28 32  1  1  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  1  0  0  0
 35 33  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  0  0  0  0
 38 42  1  1  0  0  0
 39 43  1  1  0  0  0
 39 41  1  0  0  0  0
 41 44  1  1  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,225)
2225

>  <Formula> (2,225)
C24H50O25

>  <MolWeight> (2,225)
738.6388

>  <Cat> (2,225)
S5102

>  <Name> (2,225)
Stachyose

>  <Synonyms> (2,225)
N/A

>  <Target> (2,225)
others

>  <Form> (2,225)
free base

>  <CAS> (2,225)
10094-58-3

>  <URL> (2,225)
http://selleckchem.com/products/.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/10092410252D

 40 43  0  0  0  0  0  0  0  0999 V2000
   12.1246    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,226)
2226

>  <Formula> (2,226)
C28H23ClF3N7O

>  <MolWeight> (2,226)
565.9767296

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S5205

>  <Name> (2,226)
Nilotinib hydrochloride

>  <Synonyms> (2,226)
AMN-107 HCl

>  <Target> (2,226)
Bcr-Abl

>  <Form> (2,226)
hydrochloride 

>  <CAS> (2,226)
923288-95-3

>  <URL> (2,226)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5239 Paroxetine mesylate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,227)
2227

>  <Formula> (2,227)
C20H24FNO6S

>  <MolWeight> (2,227)
425.4710632

>  <Cat> (2,227)
S5239

>  <Name> (2,227)
Paroxetine mesylate

>  <Synonyms> (2,227)
N/A

>  <Target> (2,227)
5-HT Receptor

>  <Form> (2,227)
Mesylate

>  <CAS> (2,227)
217797-14-3

>  <URL> (2,227)
http://selleckchem.com/products/paroxetine-mesylate.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,228)
2228

>  <Formula> (2,228)
C22H23ClN4O7S

>  <MolWeight> (2,228)
522.95862

>  <Cat> (2,228)
S5240

>  <Name> (2,228)
lenvatinib Mesylate

>  <Synonyms> (2,228)
N/A

>  <Target> (2,228)
VEGFR

>  <Form> (2,228)
Mesylate

>  <CAS> (2,228)
 857890-39-2

>  <URL> (2,228)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5247 Selamectin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,229)
2229

>  <Formula> (2,229)
C43H63NO11

>  <MolWeight> (2,229)
769.96042

>  <Cat> (2,229)
S5247

>  <Name> (2,229)
Selamectin

>  <Synonyms> (2,229)
N/A

>  <Target> (2,229)
others

>  <Form> (2,229)
free base

>  <CAS> (2,229)
 220119-17-5

>  <URL> (2,229)
http://selleckchem.com/products/.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,230)
2230

>  <Formula> (2,230)
C19H26ClNO2

>  <MolWeight> (2,230)
335.86824

>  <Cat> (2,230)
S5267

>  <Name> (2,230)
Nylidrin Hydrochloride

>  <Synonyms> (2,230)
Buphenine hydrochloride

>  <Target> (2,230)
¦Â-adrenergic receptor

>  <Form> (2,230)
hydrochloride 

>  <CAS> (2,230)
849-55-8

>  <URL> (2,230)
http://selleckchem.com/products/.html

$$$$
S5326 Dolasetron.cdx
csChFnd80/10092410252D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,231)
2231

>  <Formula> (2,231)
C19H20N2O3

>  <MolWeight> (2,231)
324.3737

>  <Cat> (2,231)
S5326

>  <Name> (2,231)
Dolasetron

>  <Synonyms> (2,231)
MDL-73147

>  <Target> (2,231)
5-HT3

>  <Form> (2,231)
free base

>  <CAS> (2,231)
115956-12-2

>  <URL> (2,231)
http://selleckchem.com/products/.html

$$$$
S5352 Cefminox Sodium.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,232)
2232

>  <Formula> (2,232)
C16H20N7NaO7S3

>  <MolWeight> (2,232)
541.55747

>  <Cat> (2,232)
S5352

>  <Name> (2,232)
Cefminox Sodium

>  <Synonyms> (2,232)
Meicelin, MT-141

>  <Target> (2,232)
Anti-infection

>  <Form> (2,232)
sodium salt

>  <CAS> (2,232)
75498-96-3 

>  <URL> (2,232)
http://selleckchem.com/products/cefminox-sodium.html

$$$$
S5356 Ceftiofur.cdx
csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,233)
2233

>  <Formula> (2,233)
C19H17N5O7S3

>  <MolWeight> (2,233)
523.56258

>  <Cat> (2,233)
S5356

>  <Name> (2,233)
Ceftiofur

>  <Synonyms> (2,233)
N/A

>  <Target> (2,233)
Anti-infection

>  <Form> (2,233)
free base

>  <CAS> (2,233)
80370-57-6 

>  <URL> (2,233)
http://selleckchem.com/products/ceftiofur.html

$$$$
S5357 Safinamide.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,234)
2234

>  <Formula> (2,234)
C17H19FN2O2

>  <MolWeight> (2,234)
302.3433632

>  <Cat> (2,234)
S5357

>  <Name> (2,234)
Safinamide

>  <Synonyms> (2,234)
EMD-1195686, PNU-15774E

>  <Target> (2,234)
MAO

>  <Form> (2,234)
free base

>  <CAS> (2,234)
133865-89-1

>  <URL> (2,234)
http://selleckchem.com/products/safinamide.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/10092410252D

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  3  1  1  6  0  0  0
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 10  3  1  0  0  0  0
 12  3  1  0  0  0  0
  5  4  2  0  0  0  0
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 14  6  1  0  0  0  0
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 15  9  1  0  0  0  0
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 28 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,235)
2235

>  <Formula> (2,235)
C15H18N8O5

>  <MolWeight> (2,235)
390.35402

>  <Cat> (2,235)
S5358

>  <Name> (2,235)
Regadenoson

>  <Synonyms> (2,235)
CVT-3146, Lexiscan

>  <Target> (2,235)
Adenosine Receptor

>  <Form> (2,235)
free base

>  <CAS> (2,235)
313348-27-5  

>  <URL> (2,235)
http://selleckchem.com/products/regadenoson.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,236)
2236

>  <Formula> (2,236)
C22H28F2O5

>  <MolWeight> (2,236)
410.4515264

>  <Cat> (2,236)
S5360

>  <Name> (2,236)
Diflorasone

>  <Synonyms> (2,236)
N/A

>  <Target> (2,236)
Glucocorticoid receptor

>  <Form> (2,236)
free base

>  <CAS> (2,236)
2557-49-5

>  <URL> (2,236)
http://selleckchem.com/products/.html

$$$$
S5361 Bendazac.cdx
csChFnd80/10092410252D

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 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,237)
2237

>  <Formula> (2,237)
C16H14N2O3

>  <MolWeight> (2,237)
282.29396

>  <Cat> (2,237)
S5361

>  <Name> (2,237)
Bendazac

>  <Synonyms> (2,237)
bendazolic acid, AF-983

>  <Target> (2,237)
Immunology & Inflammation related

>  <Form> (2,237)
free base

>  <CAS> (2,237)
20187-55-7

>  <URL> (2,237)
http://selleckchem.com/products/bendazac.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
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  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,238)
2238

>  <Formula> (2,238)
C14H19NO

>  <MolWeight> (2,238)
217.30676

>  <Cat> (2,238)
S5369

>  <Name> (2,238)
Ethoxyquin

>  <Form> (2,238)
free base

>  <CAS> (2,238)
91-53-2

$$$$
S5388 Betrixaban.cdx
csChFnd80/10092410252D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.7073    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    4.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    7.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    8.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.9023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    2.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1319    4.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3448    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612    4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5603    7.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3442    6.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9201    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,239)
2239

>  <Formula> (2,239)
C23H22ClN5O3

>  <MolWeight> (2,239)
451.90548

>  <Cat> (2,239)
S5388

>  <Name> (2,239)
Betrixaban

>  <Synonyms> (2,239)
PRT054021

>  <Target> (2,239)
factor Xa(fXa)

>  <Form> (2,239)
free base

>  <CAS> (2,239)
330942-05-7

>  <URL> (2,239)
http://selleckchem.com/products/.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/10092410252D

 40 41  0  0  0  0  0  0  0  0999 V2000
    9.7129    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    8.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6405    4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 30  2  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
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 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,240)
2240

>  <Formula> (2,240)
C27H26ClN5O7

>  <MolWeight> (2,240)
567.97764

>  <Cat> (2,240)
S5389

>  <Name> (2,240)
Betrixaban maleate

>  <Synonyms> (2,240)
N/A

>  <Target> (2,240)
factor Xa?(fXa)

>  <Form> (2,240)
maleate

>  <CAS> (2,240)
936539-80-9

>  <URL> (2,240)
http://selleckchem.com/products/.html

$$$$
S5393 Cyclofenil.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3129    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6999    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    7.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,241)
2241

>  <Formula> (2,241)
C23H24O4

>  <MolWeight> (2,241)
364.43426

>  <Cat> (2,241)
S5393

>  <Name> (2,241)
Cyclofenil

>  <Synonyms> (2,241)
F-6066; H-3452

>  <Target> (2,241)
estrogen receptor

>  <Form> (2,241)
free base

>  <CAS> (2,241)
2624-43-3

>  <URL> (2,241)
http://selleckchem.com/products/.html

$$$$
S5405 Propylparaben.cdx
csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6398    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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2242

>  <Formula> (2,242)
C10H12O3

>  <MolWeight> (2,242)
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>  <Cat> (2,242)
S5405

>  <Name> (2,242)
Propylparaben

>  <Synonyms> (2,242)
4-Hydroxybenzoes?urepropylester

>  <Target> (2,242)
others

>  <CAS> (2,242)
94-13-3

>  <URL> (2,242)
http://selleckchem.com/products/.html

$$$$
S5411 Sultamicillin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,243)
2243

>  <Formula> (2,243)
C25H30N4O9S2

>  <MolWeight> (2,243)
594.6571

>  <Cat> (2,243)
S5411

>  <Name> (2,243)
Sultamicillin

>  <Form> (2,243)
free base

>  <CAS> (2,243)
76497-13-7

$$$$
S5412 Loxoprofen sodium.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,244)
2244

>  <Formula> (2,244)
C15H17NaO3

>  <MolWeight> (2,244)
268.28345

>  <Cat> (2,244)
S5412

>  <Name> (2,244)
Loxoprofen sodium

>  <Synonyms> (2,244)
N/A

>  <Target> (2,244)
Immunology

>  <Form> (2,244)
sodium salt 

>  <CAS> (2,244)
80382-23-6

>  <URL> (2,244)
http://selleckchem.com/products/.html

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,245)
2245

>  <Formula> (2,245)
C22H25ClO7

>  <MolWeight> (2,245)
436.8827

>  <Cat> (2,245)
S5413

>  <Name> (2,245)
Ertugliflozin

>  <Synonyms> (2,245)
PF-04971729?

>  <Target> (2,245)
SGLT2

>  <Form> (2,245)
free base

>  <CAS> (2,245)
1210344-57-2

>  <URL> (2,245)
http://selleckchem.com/products/.html

$$$$
BMS-986205.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,246)
2246

>  <Formula> (2,246)
C24H24ClFN2O

>  <MolWeight> (2,246)
410.9115632

>  <Cat> (2,246)
S8629

>  <Synonyms> (2,246)
N/A

>  <Target> (2,246)
IDO1

>  <Form> (2,246)
free base

>  <CAS> (2,246)
1923833-60-6

>  <URL> (2,246)
http://selleckchem.com/products/.html

$$$$
S5414 Diflucortolone valerate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,247)
2247

>  <Formula> (2,247)
C27H36F2O5

>  <MolWeight> (2,247)
478.5685464

>  <Cat> (2,247)
S5414

>  <Name> (2,247)
Diflucortolone valerate

>  <Target> (2,247)
Others

>  <Form> (2,247)
free base

>  <CAS> (2,247)
59198-70-8

>  <URL> (2,247)
http://selleckchem.com/products/diflucortolone-valerate.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,248)
2248

>  <Formula> (2,248)
C42H68O13

>  <MolWeight> (2,248)
780.98152

>  <Cat> (2,248)
S5466

>  <Name> (2,248)
Saikosaponin A

>  <Synonyms> (2,248)
N/A

>  <Target> (2,248)
NF-¦ÊB

>  <Form> (2,248)
free base

>  <CAS> (2,248)
20736-09-8

>  <URL> (2,248)
http://selleckchem.com/products/.html

$$$$
S5482 Prilocaine hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,249)
2249

>  <Formula> (2,249)
C13H21ClN2O

>  <MolWeight> (2,249)
256.77164

>  <Cat> (2,249)
S5482

>  <Name> (2,249)
Prilocaine hydrochloride

>  <Synonyms> (2,249)
N/A

>  <Target> (2,249)
Sodium channel

>  <Form> (2,249)
hydrochloride 

>  <CAS> (2,249)
1786-81-8

>  <URL> (2,249)
http://selleckchem.com/products/.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,250)
2250

>  <Formula> (2,250)
C34H48N2O10S

>  <MolWeight> (2,250)
676.81732

>  <Cat> (2,250)
S5493

>  <Name> (2,250)
Atropine sulfate

>  <Synonyms> (2,250)
Sulfatropinol

>  <Target> (2,250)
Muscarinic AChR

>  <Form> (2,250)
sulfate 

>  <CAS> (2,250)
 55-48-1

>  <URL> (2,250)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,251)
2251

>  <Formula> (2,251)
C10H7N3O4S

>  <MolWeight> (2,251)
265.24528

>  <Cat> (2,251)
S5394

>  <Name> (2,251)
 Tizoxanide

>  <Target> (2,251)
HCV Protease

>  <Form> (2,251)
free base

>  <CAS> (2,251)
173903-47-4

>  <URL> (2,251)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5647 Emedastine Difumarate.cdx
csChFnd80/10092410252D

 38 38  0  0  0  0  0  0  0  0999 V2000
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    6.6868    7.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    4.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0  0  0  0
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 33 35  1  0  0  0  0
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 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (2,252)
2252

>  <Formula> (2,252)
C25H34N4O9

>  <MolWeight> (2,252)
534.55886

>  <Cat> (2,252)
S5647

>  <Name> (2,252)
Emedastine Difumarate

>  <Synonyms> (2,252)
Rapimine, Emedastine fumarate

>  <Target> (2,252)
Histamine Receptor

>  <CAS> (2,252)
87233-62-3

>  <URL> (2,252)
http://selleckchem.com/products/emedastine-difumarate.html

$$$$
S5648 Iguratimod.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,253)
2253

>  <Formula> (2,253)
C17H14N2O6S

>  <MolWeight> (2,253)
374.36786

>  <Cat> (2,253)
S5648

>  <Name> (2,253)
 Iguratimod

>  <Synonyms> (2,253)
T-614

>  <Target> (2,253)
Immunology & Inflammation related

>  <Form> (2,253)
free base

>  <CAS> (2,253)
123663-49-0

>  <URL> (2,253)
http://selleckchem.com/products/iguratimod.html

$$$$
S5651 Dexrazoxane.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4220    2.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0525    9.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,254)
2254

>  <Formula> (2,254)
C11H16N4O4

>  <MolWeight> (2,254)
268.26914

>  <Cat> (2,254)
S5651

>  <Name> (2,254)
Dexrazoxane

>  <Synonyms> (2,254)
ICRF-187

>  <Target> (2,254)
Others

>  <Form> (2,254)
free base

>  <CAS> (2,254)
24584-09-6

>  <URL> (2,254)
http://selleckchem.com/products/dexrazoxane.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,255)
2255

>  <Formula> (2,255)
C44H44CaN2O8S4

>  <MolWeight> (2,255)
897.16676

>  <Cat> (2,255)
S5712

>  <Name> (2,255)
Zofenopril calcium

>  <Form> (2,255)
calcium salt

>  <CAS> (2,255)
81938-43-4 

$$$$
S4653 L-Ornithine hydrochloride.cdx
csChFnd80/10092410252D

 10  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,256)
2256

>  <Formula> (2,256)
C5H13ClN2O2

>  <MolWeight> (2,256)
168.62192

>  <Cat> (2,256)
S4653

>  <Name> (2,256)
L-Ornithine hydrochloride

>  <Form> (2,256)
hydrochloride 

>  <CAS> (2,256)
3184-13-2

$$$$
S5494 Salbutamol.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,257)
2257

>  <Formula> (2,257)
C13H21NO3

>  <MolWeight> (2,257)
239.31074

>  <Cat> (2,257)
S5494

>  <Name> (2,257)
Salbutamol

>  <Synonyms> (2,257)
Albuterol; AH-3365

>  <Target> (2,257)
¦Â-adrenergic receptor

>  <Form> (2,257)
free base

>  <CAS> (2,257)
18559-94-9

>  <URL> (2,257)
http://selleckchem.com/products/.html

$$$$
S5500 Amodiaquine hydrochloride.cdx
csChFnd80/10092410252D

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 16 18  2  0  0  0  0
 25 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,258)
2258

>  <Formula> (2,258)
C20H24Cl3N3O

>  <MolWeight> (2,258)
428.78306

>  <Cat> (2,258)
S5500

>  <Name> (2,258)
Amodiaquine hydrochloride

>  <Synonyms> (2,258)
N/A

>  <Target> (2,258)
HnMT

>  <Form> (2,258)
dihydrochloride 

>  <CAS> (2,258)
69-44-3

>  <URL> (2,258)
http://selleckchem.com/products/.html

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.3139    4.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3139    2.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6501    4.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1057    4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    2.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6342    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    4.2054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9187    2.7893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0897    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    4.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057    3.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027    1.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    4.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0094    5.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617    6.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    7.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0736    7.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0667    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4330    9.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    5.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    1.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3 23  1  6  0  0  0
  3 24  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,259)
2259

>  <Formula> (2,259)
C23H32O6

>  <MolWeight> (2,259)
404.49658

>  <Cat> (2,259)
S5501

>  <Name> (2,259)
Hydrocortisone acetate

>  <Synonyms> (2,259)
Hydrocortisone 21-acetate

>  <Target> (2,259)
Glucocorticoid receptor

>  <Form> (2,259)
free base

>  <CAS> (2,259)
18325

>  <URL> (2,259)
http://selleckchem.com/products/.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/10092410252D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.5609    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    2.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    1.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    6.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    4.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,260)
2260

>  <Formula> (2,260)
C9H8ClN5S

>  <MolWeight> (2,260)
253.71132

>  <Cat> (2,260)
S5537

>  <Name> (2,260)
Tizanidine

>  <CAS> (2,260)
51322-75-9

$$$$
S5540 Landiolol hydrochloride.cdx
csChFnd80/10092410252D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.2156    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6397    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156    0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    2.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8518    2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8518    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0467    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348    2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0994    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 27  1  0  0  0  0
 20 24  1  0  0  0  0
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 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 14 28  1  1  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
  5 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,261)
2261

>  <Formula> (2,261)
C25H40ClN3O8

>  <MolWeight> (2,261)
546.0534

>  <Cat> (2,261)
S5540

>  <Name> (2,261)
Landiolol hydrochloride

>  <Synonyms> (2,261)
N/A

>  <Target> (2,261)
others

>  <Form> (2,261)
hydrochloride 

>  <CAS> (2,261)
144481-98-1

>  <URL> (2,261)
http://selleckchem.com/products/.html

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2654    2.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    4.1956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4760    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6891    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    6.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1076    6.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3154    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    9.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  2  0  0  0  0
 14  1  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  2  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  1  0  0  0  0
 26 22  1  0  0  0  0
 16  9  1  0  0  0  0
  6  2  1  0  0  0  0
 13 12  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,262)
2262

>  <Formula> (2,262)
C21H25NO4

>  <MolWeight> (2,262)
355.4275

>  <Cat> (2,262)
S5559

>  <Name> (2,262)
Tetrahydropalmatine

>  <Form> (2,262)
free base

>  <CAS> (2,262)
2934-97-6

$$$$
S5560 Midecamycin.cdx
csChFnd80/10092410252D

 57 59  0  0  0  0  0  0  0  0999 V2000
    6.0681    9.8144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0681    8.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8559   10.5129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803   10.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    7.7117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2803    7.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   11.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    9.8144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8559    6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    6.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6367   12.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0476   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Cat> (2,266)
S5623

>  <Name> (2,266)
Bedaquiline

>  <Synonyms> (2,266)
TMC207; R207910

>  <Target> (2,266)
tuberculosis

>  <Form> (2,266)
free base

>  <CAS> (2,266)
843663-66-1

>  <URL> (2,266)
http://selleckchem.com/products/.html

$$$$
S5626 Benzalkonium chloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,267)
2267

>  <Formula> (2,267)
C15H26ClNR

>  <MolWeight> (2,267)
255.82664

>  <Cat> (2,267)
S5626

>  <Name> (2,267)
Benzalkonium chloride

>  <Synonyms> (2,267)
N/A

>  <Target> (2,267)
Immunology & Inflammation related

>  <Form> (2,267)
free base

>  <CAS> (2,267)
63449-41-2

>  <URL> (2,267)
http://selleckchem.com/products/.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,268)
2268

>  <Formula> (2,268)
C30H34N8O3

>  <MolWeight> (2,268)
554.64276

>  <Cat> (2,268)
S8724

>  <Name> (2,268)
Lazertinib (YH25448,GNS-1480)

>  <Form> (2,268)
free base

>  <CAS> (2,268)
1903008-80-9

$$$$
S5353 Cefpiramide sodium.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,269)
2269

>  <Formula> (2,269)
C25H23N8NaO7S2

>  <MolWeight> (2,269)
634.61929

>  <Cat> (2,269)
S5353

>  <Name> (2,269)
Cefpiramide sodium

>  <CAS> (2,269)
74849-93-7 

$$$$
S4698 Vitamin K1.cdx
csChFnd80/10092410252D

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 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,270)
2270

>  <Formula> (2,270)
C31H46O2

>  <MolWeight> (2,270)
450.69574

>  <Cat> (2,270)
S4698

>  <Name> (2,270)
Vitamin K1

>  <Synonyms> (2,270)
N/A

>  <Target> (2,270)
Osteocalcin

>  <CAS> (2,270)
84-80-0

>  <URL> (2,270)
http://selleckchem.com/products/.html

$$$$
S4933 Lithium carbonate.cdx
csChFnd80/10092410252D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,271)
2271

>  <Formula> (2,271)
CHLi2O3

>  <MolWeight> (2,271)
74.89884

>  <Cat> (2,271)
S4933

>  <Name> (2,271)
Lithium carbonate

>  <Synonyms> (2,271)
Lithobid

>  <Target> (2,271)
Others

>  <CAS> (2,271)
554-13-2

>  <URL> (2,271)
http://selleckchem.com/products/.html

$$$$
S4986 Latamoxef sodium.cdx
csChFnd80/10092410252D

 39 40  0  0  0  0  0  0  0  0999 V2000
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    3.9622    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618   10.4918    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 16  7  1  0  0  0  0
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 30 22  1  0  0  0  0
 31  8  1  0  0  0  0
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 33 30  2  0  0  0  0
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 35 32  1  0  0  0  0
 36 23  1  0  0  0  0
  3  2  1  0  0  0  0
 13  7  2  0  0  0  0
 34 32  2  0  0  0  0
 12 11  2  0  0  0  0
  4 39  1  1  0  0  0
M  END
>  <Mol_ID> (2,272)
2272

>  <Formula> (2,272)
C20H18N6Na2O9S

>  <MolWeight> (2,272)
564.43626

>  <Cat> (2,272)
S4986

>  <Name> (2,272)
Latamoxef sodium

>  <Synonyms> (2,272)
Moxalactam sodium salt

>  <Target> (2,272)
Antibacterial

>  <CAS> (2,272)
64953-12-4

>  <URL> (2,272)
http://selleckchem.com/products/.html

$$$$
S5065 Ganciclovir sodium.cdx
csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.5900    5.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    7.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    5.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    5.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    7.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3844    3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,273)
2273

>  <Formula> (2,273)
C9H12N5NaO4

>  <MolWeight> (2,273)
277.21245

>  <Cat> (2,273)
S5065

>  <Name> (2,273)
Ganciclovir sodium

>  <Synonyms> (2,273)
N/A

>  <Target> (2,273)
others

>  <CAS> (2,273)
107910-75-8

>  <URL> (2,273)
http://selleckchem.com/products/.html

$$$$
S5255 Nicardipine.cdx
csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
    4.8701    5.6043    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8701    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    6.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0735    7.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,274)
2274

>  <Formula> (2,274)
C26H29N3O6

>  <MolWeight> (2,274)
479.52496

>  <Cat> (2,274)
S5255

>  <Name> (2,274)
Nicardipine

>  <Synonyms> (2,274)
YC-93

>  <Target> (2,274)
Others

>  <CAS> (2,274)
55985-32-5

>  <URL> (2,274)
http://selleckchem.com/products/.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,275)
2275

>  <Formula> (2,275)
C9H10O5

>  <MolWeight> (2,275)
198.1727

>  <Cat> (2,275)
S5550

>  <Name> (2,275)
Ethyl gallate

>  <Synonyms> (2,275)
N/A

>  <Target> (2,275)
NF-¦ÊB

>  <CAS> (2,275)
831-61-8

>  <URL> (2,275)
http://selleckchem.com/products/.html

$$$$

csChFnd80/10092410252D

 73 74  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,276)
2276

>  <Formula> (2,276)
C45H70N12O14S2

>  <MolWeight> (2,276)
1067.2393

>  <Cat> (2,276)
P1029

>  <Name> (2,276)
Oxytocin (Syntocinon)

>  <Form> (2,276)
Free Base

>  <CAS> (2,276)
50-56-6

>  <URL> (2,276)
http://www.selleckchem.com/peptide/Oxytocin-Acetate(Syntocinon).html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,277)
2277

>  <Formula> (2,277)
C42H50N8O5

>  <MolWeight> (2,277)
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>  <Cat> (2,277)
P1049

>  <Name> (2,277)
GHRP-2

>  <Form> (2,277)
Free Base

>  <CAS> (2,277)
158861-67-7

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,278)
2278

>  <Formula> (2,278)
C98H138N24O33

>  <MolWeight> (2,278)
2180.28532

>  <Cat> (2,278)
P1004

>  <Name> (2,278)
Bivalirudin Trifluoroacetate

>  <Form> (2,278)
Trifluoroacetat

>  <CAS> (2,278)
128270-60-0

>  <URL> (2,278)
http://www.selleckchem.com/peptide/bivalirudin-trifluoroacetate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,279)
2279

>  <Formula> (2,279)
C35H49N11O9S2

>  <MolWeight> (2,279)
831.96186

>  <Cat> (2,279)
P1011

>  <Name> (2,279)
Eptifibatide Acetate

>  <Form> (2,279)
Acetate

>  <CAS> (2,279)
148031-34-9

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,280)
2280

>  <Formula> (2,280)
C43H67N11O12S2

>  <MolWeight> (2,280)
994.18858

>  <Cat> (2,280)
P1025

>  <Name> (2,280)
Atosiban Acetate

>  <Form> (2,280)
Acetate

>  <CAS> (2,280)
90779-69-4

>  <URL> (2,280)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,281)
2281

>  <Formula> (2,281)
C145H240N44O48S2

>  <MolWeight> (2,281)
3431.8531

>  <Cat> (2,281)
P1030

>  <Name> (2,281)
Salmon Calcitonin Acetate

>  <Form> (2,281)
Acetate

>  <CAS> (2,281)
47931-85-1

>  <URL> (2,281)
http://www.selleckchem.com/peptide/salmon-calcitonin-acetate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,282)
2282

>  <Formula> (2,282)
C52H74N16O15S2

>  <MolWeight> (2,282)
1227.37216

>  <Cat> (2,282)
P1034

>  <Name> (2,282)
Terlipressin Acetate

>  <Target> (2,282)
5-alpha Reductase

>  <CAS> (2,282)
14636-12-5

>  <URL> (2,282)
http://selleckchem.com/products/terlipressin-acetate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,283)
2283

>  <Formula> (2,283)
C52H75N13O14

>  <MolWeight> (2,283)
1106.2306

>  <Cat> (2,283)
P1085

>  <Name> (2,283)
Angiotensin II human Acetate

>  <Target> (2,283)
Gq

>  <CAS> (2,283)
68521-88-0

>  <URL> (2,283)
http://selleckchem.com/products/.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (2,284)
2284

>  <Formula> (2,284)
C48H68N14O14S2

>  <MolWeight> (2,284)
1129.26892

>  <Cat> (2,284)
P1084

>  <Name> (2,284)
Desmopressin Acetate

>  <Synonyms> (2,284)
DDAVP

>  <Target> (2,284)
V2 receptors

>  <CAS> (2,284)
16679-58-6(free base)

$$$$
Azasetron hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,285)
2285

>  <Formula> (2,285)
C17H21Cl2N3O3

>  <MolWeight> (2,285)
386.27294

>  <Cat> (2,285)
S2106

>  <Name> (2,285)
Azasetron HCl

>  <Synonyms> (2,285)
N/A

>  <Target> (2,285)
5-HT Receptor

>  <Form> (2,285)
HCl

>  <CAS> (2,285)
123040-16-4

>  <URL> (2,285)
http://www.selleckchem.com/products/azasetron-hcl.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,286)
2286

>  <Formula> (2,286)
C22H24N2O7S

>  <MolWeight> (2,286)
460.50016

>  <Cat> (2,286)
S8034

>  <Name> (2,286)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (2,286)
N/A

>  <Target> (2,286)
PDE

>  <Form> (2,286)
Free Base

>  <CAS> (2,286)
608141-41-9

>  <URL> (2,286)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
Difluoxacin hydrochloride .cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,287)
2287

>  <Formula> (2,287)
C21H20ClF2N3O3

>  <MolWeight> (2,287)
435.8516064

>  <Cat> (2,287)
S5041

>  <Name> (2,287)
Difloxacin hydrochloride

>  <Synonyms> (2,287)
N/A

>  <Target> (2,287)
Anti-infection

>  <Form> (2,287)
hydrochloride 

>  <CAS> (2,287)
91296-86-5

>  <URL> (2,287)
http://selleckchem.com/products/difloxacin-hydrochloride.html

$$$$
Edoxaban.cdx
csChFnd80/10092410252D

 49 51  0  0  0  0  0  0  0  0999 V2000
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   22.1270    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  1  0  0  0  0
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 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (2,288)
2288

>  <Formula> (2,288)
C31H40ClN7O8S2

>  <MolWeight> (2,288)
738.2744

>  <Cat> (2,288)
S7280

>  <Name> (2,288)
Edoxaban

>  <Synonyms> (2,288)
DU-176b

>  <Target> (2,288)
Factor Xa

>  <Form> (2,288)
Tosylate hydrate

>  <CAS> (2,288)
1229194-11-9

>  <URL> (2,288)
http://www.selleckchem.com/products/edoxaban.html

$$$$
S9329 Orcinol.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2135    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6449    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8456    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,289)
2289

>  <Formula> (2,289)
C7H8O2

>  <MolWeight> (2,289)
124.13722

>  <Cat> (2,289)
S9329

>  <Name> (2,289)
Orcinol

>  <Target> (2,289)
Others

>  <CAS> (2,289)
504-15-4

$$$$
S9348 D-(+)-Trehalose Anhydrous.cdx
csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6370    4.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,290)
2290

>  <Formula> (2,290)
C12H22O11

>  <MolWeight> (2,290)
342.29648

>  <Cat> (2,290)
S9348

>  <Name> (2,290)
D-(+)-Trehalose Anhydrous

>  <Form> (2,290)
free base

>  <CAS> (2,290)
99-20-7

$$$$

csChFnd80/10092410252D

 34 33  0  0  0  0  0  0  0  0999 V2000
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 13 33  1  6  0  0  0
A   34
xH2O
M  END
>  <Mol_ID> (2,291)
2291

>  <Formula> (2,291)
C10H14N5Na2O13P3R

>  <MolWeight> (2,291)
551.144683

>  <Cat> (2,291)
S9367

>  <Name> (2,291)
Adenosine disodium triphosphate

>  <CAS> (2,291)
34369-07-8

$$$$
S9368 ADP.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.0319    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4842    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2860    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5466    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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ADP

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free base

>  <CAS> (2,292)
58-64-0

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,293)
2293

>  <Formula> (2,293)
C22H28N2O4

>  <MolWeight> (2,293)
384.46872

>  <Cat> (2,293)
S9400

>  <Name> (2,293)
Rhynchophylline

>  <Form> (2,293)
free base

>  <CAS> (2,293)
76-66-4

$$$$
S9413 Yangonin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,294)
2294

>  <Formula> (2,294)
C15H14O4

>  <MolWeight> (2,294)
258.26926

>  <Cat> (2,294)
S9413

>  <Name> (2,294)
Yangonin

>  <Form> (2,294)
free base

>  <CAS> (2,294)
500-62-9

$$$$
S9416 Triptonide.cdx
csChFnd80/10092410252D

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2295

>  <Formula> (2,295)
C20H22O6

>  <MolWeight> (2,295)
358.38508

>  <Cat> (2,295)
S9416

>  <Name> (2,295)
Triptonide

>  <Form> (2,295)
free base

>  <CAS> (2,295)
38647-11-9

$$$$
S9001 Malic acid.cdx
csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
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2296

>  <Formula> (2,296)
C4H6O5

>  <MolWeight> (2,296)
134.08744

>  <Cat> (2,296)
S9001

>  <Name> (2,296)
Malic acid

>  <Form> (2,296)
free base

>  <CAS> (2,296)
6915-15-7

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (2,297)
2297

>  <Formula> (2,297)
C4H11Cl2N2O2P

>  <MolWeight> (2,297)
221.022101

>  <Cat> (2,297)
S5840

>  <Name> (2,297)
Palifosfamide

>  <Synonyms> (2,297)
ZIO-201, Isophosphamide mustard

>  <Target> (2,297)
DNA alkylator

>  <Form> (2,297)
Free Base

>  <CAS> (2,297)
31645-39-3

>  <URL> (2,297)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,298)
2298

>  <Formula> (2,298)
C26H37N5O2

>  <MolWeight> (2,298)
451.60428

>  <Cat> (2,298)
S5842

>  <Name> (2,298)
Cabergoline

>  <Synonyms> (2,298)
FCE-21336

>  <Target> (2,298)
Dopamine Receptor

>  <Form> (2,298)
Free Base

>  <CAS> (2,298)
81409-90-7

>  <URL> (2,298)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,299)
2299

>  <Formula> (2,299)
C25H36N4O10

>  <MolWeight> (2,299)
552.57414

>  <Cat> (2,299)
S5843

>  <Name> (2,299)
Cinitapride Hydrogen Tartrate

>  <Synonyms> (2,299)
N/A

>  <Target> (2,299)
5-HT Receptor

>  <Form> (2,299)
Hydrogen Tartrate

>  <CAS> (2,299)
1207859-16-2

>  <URL> (2,299)
http://www.selleckchem.com/products/cinitapride-hydrogen-tartrate.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (2,300)
2300

>  <Formula> (2,300)
C36H41N3O6

>  <MolWeight> (2,300)
611.72724

>  <Cat> (2,300)
S5861

>  <Name> (2,300)
Lercanidipine

>  <Synonyms> (2,300)
N/A

>  <Target> (2,300)
Calcium Channel

>  <Form> (2,300)
Free Base

>  <CAS> (2,300)
100427-26-7

>  <URL> (2,300)
http://www.selleckchem.com/products/lercanidipine.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (2,301)
2301

>  <Formula> (2,301)
C14H22ClN3O2

>  <MolWeight> (2,301)
299.79638

>  <Cat> (2,301)
S5862

>  <Name> (2,301)
Metoclopramide

>  <Synonyms> (2,301)
N/A

>  <Target> (2,301)
Dopamine Receptor

>  <Form> (2,301)
Free Base

>  <CAS> (2,301)
364-62-5

>  <URL> (2,301)
http://www.selleckchem.com/products/metoclopramide.html

$$$$

csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    2.7777    4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4082    4.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
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  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,302)
2302

>  <Formula> (2,302)
C13H13N3O4

>  <MolWeight> (2,302)
275.26002

>  <Cat> (2,302)
S5863

>  <Name> (2,302)
Metronidazole Benzoate

>  <Synonyms> (2,302)
Benzoyl metronidazole

>  <Target> (2,302)
Anti-infection

>  <Form> (2,302)
Benzoate

>  <CAS> (2,302)
13182-89-3

>  <URL> (2,302)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/10092410252D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8498    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1151    7.0266    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   11.7581    6.1800    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  6  0  0  0
 20 22  1  0  0  0  0
 22 26  1  1  0  0  0
  4 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
A   30
n
M  END
>  <Mol_ID> (2,303)
2303

>  <Formula> (2,303)
C14H21NO12R

>  <MolWeight> (2,303)
395.31604

>  <Cat> (2,303)
S5865

>  <Name> (2,303)
Hyaluronic acid

>  <Synonyms> (2,303)
hyaluronan, Hyaluronate

>  <Target> (2,303)
Others

>  <Form> (2,303)
Free Base

>  <CAS> (2,303)
9004-61-9

>  <URL> (2,303)
http://www.selleckchem.com/products/hyaluronic-acid.html

$$$$

csChFnd80/10092410252D

 30 24  0  0  0  0  0  0  0  0999 V2000
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  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,304)
2304

>  <Formula> (2,304)
C12H10BiK3O14

>  <MolWeight> (2,304)
704.47468

>  <Cat> (2,304)
S5866

>  <Name> (2,304)
Gastrodenol

>  <Form> (2,304)
Free Base

>  <CAS> (2,304)
57644-54-9

$$$$

csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,305)
2305

>  <Formula> (2,305)
C22H28N4O5

>  <MolWeight> (2,305)
428.48152

>  <Cat> (2,305)
S5867

>  <Name> (2,305)
Bendazac L-lysine

>  <Form> (2,305)
Free Base

>  <CAS> (2,305)
81919-14-4

$$$$

csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,306)
2306

>  <Formula> (2,306)
C21H28O5

>  <MolWeight> (2,306)
360.44402

>  <Cat> (2,306)
S5869

>  <Name> (2,306)
Cortisone

>  <Form> (2,306)
Free Base

>  <CAS> (2,306)
53-06-5

$$$$

csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
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  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
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 14  9  2  0  0  0  0
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 18 21  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,307)
2307

>  <Formula> (2,307)
C18H17NO5

>  <MolWeight> (2,307)
327.33128

>  <Cat> (2,307)
S5871

>  <Name> (2,307)
Trans-Tranilast

>  <Form> (2,307)
Free Base

>  <CAS> (2,307)
70806-55-2

$$$$

csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   13.0708    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
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 18 21  1  0  0  0  0
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 25 27  1  0  0  0  0
  3 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,308)
2308

>  <Formula> (2,308)
C24H32O4

>  <MolWeight> (2,308)
384.50848

>  <Cat> (2,308)
S5872

>  <Name> (2,308)
17-Beta-Estradiol-3,17-Dipropionate

>  <Form> (2,308)
Free Base

>  <CAS> (2,308)
113-38-2

$$$$

csChFnd80/10092410252D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5810    4.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,309)
2309

>  <Formula> (2,309)
C17H28BrNO7

>  <MolWeight> (2,309)
438.31072

>  <Cat> (2,309)
S5873

>  <Name> (2,309)
Scopolamine HBr trihydrate

>  <Form> (2,309)
HBr trihydrate

>  <CAS> (2,309)
6533-68-2

$$$$

csChFnd80/10092410252D

 12 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,310)
2310

>  <Formula> (2,310)
C7H16ClNO3

>  <MolWeight> (2,310)
197.65984

>  <Cat> (2,310)
S5874

>  <Name> (2,310)
L-Carnitine hydrochloride

>  <Form> (2,310)
hydrochloride

>  <CAS> (2,310)
10017-44-4

$$$$

csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,311)
2311

>  <Formula> (2,311)
C10H16ClNO

>  <MolWeight> (2,311)
201.69314

>  <Cat> (2,311)
S5900

>  <Name> (2,311)
Edrophonium chloride

>  <Synonyms> (2,311)
N/A

>  <Target> (2,311)
AChR

>  <Form> (2,311)
chloride

>  <CAS> (2,311)
116-38-1

>  <URL> (2,311)
http://www.selleckchem.com/products/edrophonium-chloride.html

$$$$

csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
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 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,312)
2312

>  <Formula> (2,312)
C8H16N2O4

>  <MolWeight> (2,312)
204.22364

>  <Cat> (2,312)
S5905

>  <Name> (2,312)
Suberohydroxamic acid

>  <Synonyms> (2,312)
suberic bishydroxamic acid

>  <Target> (2,312)
HDAC

>  <Form> (2,312)
Free Base

>  <CAS> (2,312)
38937-66-5

>  <URL> (2,312)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/10092410252D

 31 35  0  0  0  0  0  0  0  0999 V2000
    9.3921    4.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6085    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
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  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2  5  2  0  0  0  0
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  4  3  2  0  0  0  0
 14  4  1  0  0  0  0
  4  6  1  0  0  0  0
 25  6  2  0  0  0  0
  8  7  2  0  0  0  0
 16  7  1  0  0  0  0
 11  8  1  0  0  0  0
 20  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 27 10  2  0  0  0  0
 28 10  1  0  0  0  0
 19 11  2  0  0  0  0
 26 11  1  0  0  0  0
 12 19  1  0  0  0  0
 23 12  1  0  0  0  0
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 24 13  1  0  0  0  0
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 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30 21  1  0  0  0  0
 22 26  2  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,313)
2313

>  <Formula> (2,313)
C23H20F2N2O4

>  <MolWeight> (2,313)
426.4127064

>  <Cat> (2,313)
S5908

>  <Name> (2,313)
Garenoxacin

>  <Synonyms> (2,313)
T-3811ME, BMS-284756

>  <Target> (2,313)
Anti-infection

>  <Form> (2,313)
Free Base

>  <CAS> (2,313)
194804-75-6

>  <URL> (2,313)
http://www.selleckchem.com/products/garenoxacin.html

$$$$

csChFnd80/10092410252D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.0770    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0770    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2894    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 11 16  1  6  0  0  0
 14 16  1  6  0  0  0
  1 17  1  1  0  0  0
  6 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 20  1  0  0  0  0
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 21 30  2  0  0  0  0
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 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,314)
2314

>  <Formula> (2,314)
C21H18F3N3O5

>  <MolWeight> (2,314)
449.3799296

>  <Cat> (2,314)
S5911

>  <Name> (2,314)
Bictegravir

>  <Synonyms> (2,314)
GS-9883

>  <Target> (2,314)
Integrase

>  <Form> (2,314)
Free Base

>  <CAS> (2,314)
1611493-60-7

>  <URL> (2,314)
http://www.selleckchem.com/products/bictegravir.html

$$$$

csChFnd80/10092410252D

 28 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,315)
2315

>  <Formula> (2,315)
C20H34ClN3O4

>  <MolWeight> (2,315)
415.95466

>  <Cat> (2,315)
S5923

>  <Name> (2,315)
Celiprolol hydrochloride

>  <Synonyms> (2,315)
N/A

>  <Target> (2,315)
Adrenergic Receptor

>  <Form> (2,315)
hydrochloride

>  <CAS> (2,315)
57470-78-7

>  <URL> (2,315)
http://www.selleckchem.com/products/celiprolol-hydrochloride.html

$$$$

csChFnd80/10092410252D

 26 24  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
A   26
0.5H2O
M  END
>  <Mol_ID> (2,316)
2316

>  <Formula> (2,316)
C17H28Cl3N5R

>  <MolWeight> (2,316)
408.79672

>  <Cat> (2,316)
S5924

>  <Name> (2,316)
Olanexidine Hydrochloride semihydrate

>  <Synonyms> (2,316)
OPB-2045, OPB-2045G

>  <Target> (2,316)
Anti-infection

>  <Form> (2,316)
Hydrochloride semihydrate

>  <CAS> (2,316)
218282-71-4

>  <URL> (2,316)
http://www.selleckchem.com/products/olanexidine-hydrochloride-semihydrate.html

$$$$

csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
   13.0622    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    5.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6995    0.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4249    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    6.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 27  1  1  0  0  0
 10 12  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,317)
2317

>  <Formula> (2,317)
C21H27ClN2O5

>  <MolWeight> (2,317)
422.90248

>  <Cat> (2,317)
S5925

>  <Name> (2,317)
Olodaterol hydrochloride

>  <Synonyms> (2,317)
BI-1744 HCl

>  <Target> (2,317)
Adrenergic Receptor

>  <Form> (2,317)
hydrochloride

>  <CAS> (2,317)
869477-96-3

>  <URL> (2,317)
http://www.selleckchem.com/products/olodaterol-hydrochloride.html

$$$$

csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,318)
2318

>  <Formula> (2,318)
C17H27Cl2NO

>  <MolWeight> (2,318)
332.30838

>  <Cat> (2,318)
S5926

>  <Name> (2,318)
Pitolisant hydrochloride

>  <Synonyms> (2,318)
Tiprolisant hydrochloride, BF-2649 HCl

>  <Target> (2,318)
Histamine Receptor

>  <Form> (2,318)
hydrochloride

>  <CAS> (2,318)
903576-44-3

>  <URL> (2,318)
http://www.selleckchem.com/products/pitolisant-hydrochloride.html

$$$$

csChFnd80/10092410252D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,319)
2319

>  <Formula> (2,319)
C11H16ClN5

>  <MolWeight> (2,319)
253.73124

>  <Cat> (2,319)
S5927

>  <Name> (2,319)
Proguanil

>  <Synonyms> (2,319)
chlorguanide, chloroguanide

>  <Target> (2,319)
Anti-infection

>  <Form> (2,319)
Free Base

>  <CAS> (2,319)
500-92-5

>  <URL> (2,319)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.0960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9160    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7046    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1270    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1284    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3458    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605    5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3485    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1351    5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7730    3.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9160    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  8 10  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 20 24  1  0  0  0  0
 16 17  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 20 31  1  6  0  0  0
M  END
>  <Mol_ID> (2,320)
2320

>  <Formula> (2,320)
C25H32N2O4

>  <MolWeight> (2,320)
424.53258

>  <Cat> (2,320)
S5935

>  <Name> (2,320)
Alvimopan

>  <Synonyms> (2,320)
LY 246736, ADL 8-2698

>  <Target> (2,320)
Opioid Receptor

>  <Form> (2,320)
Free Base

>  <CAS> (2,320)
156053-89-3

>  <URL> (2,320)
http://www.selleckchem.com/products/alvimopan.html

$$$$

csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1249    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3425    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7673    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9798    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1922    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,321)
2321

>  <Formula> (2,321)
C19H33NO2

>  <MolWeight> (2,321)
307.47082

>  <Cat> (2,321)
S5950

>  <Name> (2,321)
Fingolimod

>  <Form> (2,321)
Free Base

>  <CAS> (2,321)
162359-55-9

$$$$

csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,322)
2322

>  <Formula> (2,322)
C16H11Cl2FO2

>  <MolWeight> (2,322)
325.1617432

>  <Cat> (2,322)
S7323

>  <Name> (2,322)
CHF 5074

>  <Synonyms> (2,322)
N/A

>  <Target> (2,322)
Gamma-secretase

>  <Form> (2,322)
Free Base

>  <CAS> (2,322)
749269-83-8

>  <URL> (2,322)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/10092410252D

 38 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,323)
2323

>  <Formula> (2,323)
C25H21F3N6O3S

>  <MolWeight> (2,323)
542.5328496

>  <Cat> (2,323)
S7965

>  <Name> (2,323)
PLX8394

>  <Synonyms> (2,323)
N/A

>  <Target> (2,323)
Raf

>  <Form> (2,323)
Free Base

>  <CAS> (2,323)
1393466-87-9

>  <URL> (2,323)
http://www.selleckchem.com/products/plx8394.html

$$$$

csChFnd80/10092410252D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,324)
2324

>  <Formula> (2,324)
C23H14ClF3N6O

>  <MolWeight> (2,324)
482.8450696

>  <Cat> (2,324)
S8560

>  <Name> (2,324)
Seletalisib (UCB-5857)

>  <Synonyms> (2,324)
N/A

>  <Target> (2,324)
PI3K

>  <Form> (2,324)
Free Base

>  <CAS> (2,324)
1362850-20-1

>  <URL> (2,324)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/10092410252D

 22 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,325)
2325

>  <Formula> (2,325)
C16H15FN4O

>  <MolWeight> (2,325)
298.3149032

>  <Cat> (2,325)
S8592

>  <Name> (2,325)
Pamiparib (BGB-290)

>  <Synonyms> (2,325)
N/A

>  <Target> (2,325)
PARP

>  <Form> (2,325)
Free Base

>  <CAS> (2,325)
1446261-44-4

>  <URL> (2,325)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/10092410252D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,326)
2326

>  <Formula> (2,326)
C29H29FN4O

>  <MolWeight> (2,326)
468.5651632

>  <Cat> (2,326)
S8609

>  <Name> (2,326)
Derazantinib(ARQ-087)

>  <Synonyms> (2,326)
N/A

>  <Target> (2,326)
FGFR

>  <Form> (2,326)
Free Base

>  <CAS> (2,326)
1234356-69-4

>  <URL> (2,326)
http://www.selleckchem.com/products/derazantinib.html

$$$$

csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 22 17  1  0  0  0  0
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 20 24  2  0  0  0  0
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 21 26  1  0  0  0  0
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M  END
>  <Mol_ID> (2,327)
2327

>  <Formula> (2,327)
C20H21N3O5S

>  <MolWeight> (2,327)
415.46284

>  <Cat> (2,327)
S8714

>  <Name> (2,327)
INCB057643

>  <Synonyms> (2,327)
N/A

>  <Target> (2,327)
Epigenetic Reader Do

>  <Form> (2,327)
Free Base

>  <CAS> (2,327)
1820889-23-3

>  <URL> (2,327)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,328)
2328

>  <Formula> (2,328)
C17H20F3N7O2

>  <MolWeight> (2,328)
411.3816096

>  <Cat> (2,328)
S8738

>  <Name> (2,328)
Bimiralisib (PQR309)

>  <Synonyms> (2,328)
N/A

>  <Target> (2,328)
PI3K

>  <Form> (2,328)
Free Base

>  <CAS> (2,328)
1225037-39-7

>  <URL> (2,328)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,329)
2329

>  <Formula> (2,329)
C26H26FN7O2

>  <MolWeight> (2,329)
487.5287432

>  <Cat> (2,329)
S8741

>  <Name> (2,329)
Avitinib (AC0010)

>  <Synonyms> (2,329)
N/A

>  <Target> (2,329)
EGFR

>  <Form> (2,329)
Free Base

>  <CAS> (2,329)
1557267-42-1

>  <URL> (2,329)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,330)
2330

>  <Formula> (2,330)
C21H25F3N6O2

>  <MolWeight> (2,330)
450.4574096

>  <Cat> (2,330)
S8752

>  <Name> (2,330)
leniolisib(CDZ 173)

>  <Synonyms> (2,330)
N/A

>  <Target> (2,330)
PI3K

>  <Form> (2,330)
Free Base

>  <CAS> (2,330)
1354690-24-6

>  <URL> (2,330)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 14 18  1  0  0  0  0
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 24 19  2  0  0  0  0
 20 25  2  0  0  0  0
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 30 31  2  0  0  0  0
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 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,331)
2331

>  <Formula> (2,331)
C24H21BrFN5O2

>  <MolWeight> (2,331)
510.3582432

>  <Cat> (2,331)
S8757

>  <Name> (2,331)
Ripretinib (DCC-2618)

>  <Synonyms> (2,331)
N/A

>  <Target> (2,331)
c-Kit

>  <Form> (2,331)
Free Base

>  <CAS> (2,331)
1442472-39-0

>  <URL> (2,331)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/10092410252D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,332)
2332

>  <Formula> (2,332)
C29H24FN7O

>  <MolWeight> (2,332)
505.5455632

>  <Cat> (2,332)
S8761

>  <Name> (2,332)
Adavivint (SM04690)

>  <Synonyms> (2,332)
N/A

>  <Target> (2,332)
Wnt/beta-catenin

>  <Form> (2,332)
Free Base

>  <CAS> (2,332)
1467093-03-3

>  <URL> (2,332)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,333)
2333

>  <Formula> (2,333)
C19H15ClN2O4S2

>  <MolWeight> (2,333)
434.9164

>  <Cat> (2,333)
S8770

>  <Name> (2,333)
Lanifibranor(IVA-337)

>  <Synonyms> (2,333)
N/A

>  <Target> (2,333)
PPAR

>  <Form> (2,333)
Free Base

>  <CAS> (2,333)
927961-18-0

>  <URL> (2,333)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$
S9002 L-Fucose.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,334)
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164.15648

>  <Cat> (2,334)
S9002

>  <Name> (2,334)
L-Fucose

>  <Form> (2,334)
free base

>  <CAS> (2,334)
2438-80-4

$$$$
S9003 (R)-(-)-Mandelic acid.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,335)
2335

>  <Formula> (2,335)
C8H8O3

>  <MolWeight> (2,335)
152.14732

>  <Cat> (2,335)
S9003

>  <Name> (2,335)
(R)-(-)-Mandelic acid

>  <Form> (2,335)
free base

>  <CAS> (2,335)
611-71-2

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,336)
2336

>  <Formula> (2,336)
C10H13N5O4

>  <MolWeight> (2,336)
267.24132

>  <Cat> (2,336)
S9007

>  <Name> (2,336)
2'-Deoxyguanosine

>  <Form> (2,336)
free base

>  <CAS> (2,336)
961-07-9

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,337)
2337

>  <Formula> (2,337)
C29H39NO9

>  <MolWeight> (2,337)
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>  <Cat> (2,337)
S9015

>  <Name> (2,337)
Homoharringtonine

>  <CAS> (2,337)
26833-87-4

$$$$
S9028 Cimifugin.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,338)
2338

>  <Formula> (2,338)
C16H18O6

>  <MolWeight> (2,338)
306.31052

>  <Cat> (2,338)
S9028

>  <Name> (2,338)
Cimifugin

>  <Form> (2,338)
free base

>  <CAS> (2,338)
37921-38-3

$$$$
S9050 Boldine.cdx
csChFnd80/10092410252D

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476-70-0

$$$$
S9053 Irisflorentin.cdx
csChFnd80/10092410252D

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Irisflorentin

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41743-73-1

$$$$
S9063 Harringtonine.cdx
csChFnd80/10092410252D

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>  <Form> (2,341)
free base

>  <CAS> (2,341)
26833-85-2

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/10092410252D

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>  <Formula> (2,342)
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>  <MolWeight> (2,342)
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>  <Cat> (2,342)
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>  <Name> (2,342)
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free base

>  <CAS> (2,342)
19408-84-5

$$$$
S9102 Magnolin.cdx
csChFnd80/10092410252D

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>  <Cat> (2,343)
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$$$$
S9110 Morin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,349)
2349

>  <Formula> (2,349)
C15H26N2

>  <MolWeight> (2,349)
234.38034

>  <Cat> (2,349)
S9142

>  <Name> (2,349)
Sparteine

>  <Form> (2,349)
free base

>  <CAS> (2,349)
492-08-0

$$$$
S9143 Ammonium Glycyrrhizate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,350)
2350

>  <Formula> (2,350)
C42H65NO16

>  <MolWeight> (2,350)
839.9626

>  <Cat> (2,350)
S9143

>  <Name> (2,350)
Ammonium Glycyrrhizate

>  <Form> (2,350)
free base

>  <CAS> (2,350)
53956-04-0

$$$$
S9171 Harpagoside.cdx
csChFnd80/10092410252D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,351)
2351

>  <Formula> (2,351)
C24H30O11

>  <MolWeight> (2,351)
494.4884

>  <Cat> (2,351)
S9171

>  <Name> (2,351)
Harpagoside

>  <Form> (2,351)
free base

>  <CAS> (2,351)
19210-12-9

$$$$
S9179 Catharanthine hemitartrate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,355)
2355

>  <Formula> (2,355)
C50H80N8O17

>  <MolWeight> (2,355)
1065.2136

>  <Cat> (2,355)
S9200

>  <Name> (2,355)
Pneumocandin B0

>  <Form> (2,355)
free base

>  <CAS> (2,355)
135575-42-7

$$$$
S9212 Melamine.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4160    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,356)
2356

>  <Formula> (2,356)
C3H6N6

>  <MolWeight> (2,356)
126.11994

>  <Cat> (2,356)
S9212

>  <Name> (2,356)
Melamine

>  <Form> (2,356)
free base

>  <CAS> (2,356)
108-78-1

$$$$
S9222 Dipotassium glycyrrhizinate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,357)
2357

>  <Formula> (2,357)
C42H60K2O16

>  <MolWeight> (2,357)
899.1128

>  <Cat> (2,357)
S9222

>  <Name> (2,357)
Dipotassium glycyrrhizinate

>  <Form> (2,357)
free base

>  <CAS> (2,357)
68797-35-3

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/10092410252D

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786593-06-4

$$$$
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2306-27-6

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486-21-5

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$$$$
S9249 Securinine.cdx
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5610-40-2

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S9263 3-n-Butylphathlide.cdx
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6066-49-5

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S9270 Dracohodin perochlorate.cdx
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$$$$
S9281 Peimine.cdx
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23496-41-5

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S9285 Fargesin.cdx
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M  END
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free base

>  <CAS> (2,368)
479-91-4

$$$$
S9294 Gelsemine.cdx
csChFnd80/10092410252D

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2369

>  <Formula> (2,369)
C20H22N2O2

>  <MolWeight> (2,369)
322.40088

>  <Cat> (2,369)
S9294

>  <Name> (2,369)
Gelsemine

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free base

>  <CAS> (2,369)
509-15-9

$$$$
S9311 Germacrone.cdx
csChFnd80/10092410252D

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2370

>  <Formula> (2,370)
C15H22O

>  <MolWeight> (2,370)
218.33458

>  <Cat> (2,370)
S9311

>  <Name> (2,370)
Germacrone

>  <Form> (2,370)
free base

>  <CAS> (2,370)
6902-91-6

$$$$
S9321 Topotecan.cdx
csChFnd80/10092410252D

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2371

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C23H23N3O5

>  <MolWeight> (2,371)
421.44582

>  <Cat> (2,371)
S9321

>  <Name> (2,371)
Topotecan

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free base

>  <CAS> (2,371)
123948-87-8

$$$$
S9326 Scopolamine.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,372)
2372

>  <Formula> (2,372)
C17H21NO4

>  <MolWeight> (2,372)
303.35294

>  <Cat> (2,372)
S9326

>  <Name> (2,372)
Scopolamine

>  <Form> (2,372)
free base

>  <CAS> (2,372)
51-34-3

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,373)
2373

>  <Formula> (2,373)
C49H66N10O10S2

>  <MolWeight> (2,373)
1019.23934

>  <Cat> (2,373)
P1017

>  <Name> (2,373)
Octreotide Acetate

>  <Form> (2,373)
Acetate

>  <CAS> (2,373)
79517-01-4

$$$$
S5371 Ajmaline.cdx
csChFnd80/10092410252D

 29 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,374)
2374

>  <Formula> (2,374)
C20H26N2O2

>  <MolWeight> (2,374)
326.43264

>  <Cat> (2,374)
S5371

>  <Name> (2,374)
Ajmaline

>  <Target> (2,374)
"Potassium Channel
Sodium Channel"

>  <Form> (2,374)
free base

>  <CAS> (2,374)
898839

>  <URL> (2,374)
http://selleckchem.com/products/.html

$$$$
S5372 Methyl Aminolevulinate Hydrochloride.cdx
csChFnd80/10092410252D

 11  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,375)
2375

>  <Formula> (2,375)
C6H12ClNO3

>  <MolWeight> (2,375)
181.61738

>  <Cat> (2,375)
S5372

>  <Name> (2,375)
Methyl Aminolevulinate Hydrochloride

>  <Target> (2,375)
Others

>  <Form> (2,375)
free base

>  <CAS> (2,375)
79416-27-6 

>  <URL> (2,375)
http://selleckchem.com/products/.html

$$$$
S5385 Imidafenacin.cdx
csChFnd80/10092410252D

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    1.7591    6.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,376)
2376

>  <Formula> (2,376)
C20H21N3O

>  <MolWeight> (2,376)
319.40024

>  <Cat> (2,376)
S5385

>  <Name> (2,376)
Imidafenacin

>  <Target> (2,376)
mAChR

>  <Form> (2,376)
free base

>  <CAS> (2,376)
170105-16-5 

>  <URL> (2,376)
http://selleckchem.com/products/.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/10092410252D

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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,377)
2377

>  <Formula> (2,377)
C18H19Cl2NS

>  <MolWeight> (2,377)
352.32116

>  <Cat> (2,377)
S5399

>  <Name> (2,377)
Chlorprothixene hydrochloride

>  <Target> (2,377)
AmpC Beta-Lactamase

>  <Form> (2,377)
free base

>  <CAS> (2,377)
6469-93-8

>  <URL> (2,377)
http://selleckchem.com/products/.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.3441    8.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  2  0  0  0  0
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M  END
>  <Mol_ID> (2,378)
2378

>  <Formula> (2,378)
C19H17N2NaO4S

>  <MolWeight> (2,378)
392.40405

>  <Cat> (2,378)
S5418

>  <Name> (2,378)
Parecoxib Sodium

>  <Target> (2,378)
calcium channel

>  <Form> (2,378)
free base

>  <CAS> (2,378)
198470-85-8

>  <URL> (2,378)
http://selleckchem.com/products/.html

$$$$
S5531 Doripenem.cdx
csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,379)
2379

>  <Formula> (2,379)
C15H24N4O6S2

>  <MolWeight> (2,379)
420.50426

>  <Cat> (2,379)
S5531

>  <Name> (2,379)
Doripenem

>  <Target> (2,379)
Bacterial

>  <Form> (2,379)
free base

>  <CAS> (2,379)
148016-81-3

>  <URL> (2,379)
http://selleckchem.com/products/.html

$$$$
S5533 Tobramycin sulfate.cdx
csChFnd80/10092410252D

 93 92  0  0  0  0  0  0  0  0999 V2000
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M  END
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1425.42136

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S5533

>  <Name> (2,380)
Tobramycin sulfate

>  <Form> (2,380)
free base

>  <CAS> (2,380)
79645-27-5

$$$$
S5581 Olmesartan.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,381)
2381

>  <Formula> (2,381)
C24H26N6O3

>  <MolWeight> (2,381)
446.50164

>  <Cat> (2,381)
S5581

>  <Name> (2,381)
Olmesartan

>  <Target> (2,381)
Angiotensin Receptor

>  <Form> (2,381)
free base

>  <CAS> (2,381)
144689-24-7

>  <URL> (2,381)
http://selleckchem.com/products/.html

$$$$
S5592 Vitamin A.cdx
csChFnd80/10092410252D

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2382

>  <Formula> (2,382)
C20H30O

>  <MolWeight> (2,382)
286.4516

>  <Cat> (2,382)
S5592

>  <Name> (2,382)
Vitamin A

>  <Target> (2,382)
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>  <Form> (2,382)
free base

>  <CAS> (2,382)
68-26-8

>  <URL> (2,382)
http://selleckchem.com/products/.html

$$$$
S5238 Solifenacin.cdx
csChFnd80/10092410252D

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2383

>  <Formula> (2,383)
C23H26N2O2

>  <MolWeight> (2,383)
362.46474

>  <Cat> (2,383)
S5238

>  <Name> (2,383)
Solifenacin

>  <Form> (2,383)
free base

>  <CAS> (2,383)
242478-37-1

$$$$
S5278 Tedizolid.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,384)
2384

>  <Formula> (2,384)
C17H15FN6O3

>  <MolWeight> (2,384)
370.3378032

>  <Cat> (2,384)
S5278

>  <Name> (2,384)
Tedizolid

>  <Target> (2,384)
Bacterial

>  <CAS> (2,384)
856866-72-3

>  <URL> (2,384)
http://selleckchem.com/products/.html

$$$$
S5386 7-Dehydrocholesterol.cdx
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.3074    2.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
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  7 31  1  6  0  0  0
M  END
>  <Mol_ID> (2,385)
2385

>  <Formula> (2,385)
C27H44O

>  <MolWeight> (2,385)
384.63766

>  <Cat> (2,385)
S5386

>  <Name> (2,385)
7-Dehydrocholesterol

>  <Form> (2,385)
free base

>  <CAS> (2,385)
434-16-2

$$$$
S5532 Erythromycin estolate.cdx
csChFnd80/10092410252D

 72 73  0  0  0  0  0  0  0  0999 V2000
    9.8170    6.4624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,386)
2386

>  <Formula> (2,386)
C52H97NO18S

>  <MolWeight> (2,386)
1056.38748

>  <Cat> (2,386)
S5532

>  <Name> (2,386)
Erythromycin estolate

>  <Target> (2,386)
ABCB11

>  <Form> (2,386)
free base

>  <CAS> (2,386)
3521-62-8

>  <URL> (2,386)
http://selleckchem.com/products/.html

$$$$
S5535 Moxifloxacin.cdx
csChFnd80/10092410252D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,387)
2387

>  <Formula> (2,387)
C21H24FN3O4

>  <MolWeight> (2,387)
401.4313632

>  <Cat> (2,387)
S5535

>  <Name> (2,387)
 Moxifloxacin

>  <Form> (2,387)
free base

>  <CAS> (2,387)
151096-09-2

$$$$
S5564 Xylazine.cdx
csChFnd80/10092410252D

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2388

>  <Formula> (2,388)
C12H16N2S

>  <MolWeight> (2,388)
220.33384

>  <Cat> (2,388)
S5564

>  <Name> (2,388)
Xylazine

>  <Target> (2,388)
Adrenergic Receptor

>  <Form> (2,388)
free base

>  <CAS> (2,388)
7361-61-7

>  <URL> (2,388)
http://selleckchem.com/products/.html

$$$$
S5568 Tocofersolan.cdx
csChFnd80/10092410252D

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n
M  END
>  <Mol_ID> (2,389)
2389

>  <Formula> (2,389)
C35H58O6R

>  <MolWeight> (2,389)
574.83142

>  <Cat> (2,389)
S5568

>  <Name> (2,389)
Tocofersolan

>  <Target> (2,389)
Others

>  <Form> (2,389)
free base

>  <CAS> (2,389)
9002-96-4

>  <URL> (2,389)
http://selleckchem.com/products/.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,390)
2390

>  <Formula> (2,390)
C21H20ClN3O3S

>  <MolWeight> (2,390)
429.9198

>  <Cat> (2,390)
S5627

>  <Name> (2,390)
Amsacrine hydrochloride

>  <Target> (2,390)
Others

>  <Form> (2,390)
free base

>  <CAS> (2,390)
54301-15-4

>  <URL> (2,390)
http://selleckchem.com/products/.html

$$$$
S5701 Alvimopan dihydrate.cdx
csChFnd80/10092410252D

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M  END
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>  <Cat> (2,391)
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>  <Name> (2,391)
Alvimopan dihydrate

>  <Target> (2,391)
Others

>  <Form> (2,391)
free base

>  <CAS> (2,391)
170098-38-1 

>  <URL> (2,391)
http://selleckchem.com/products/.html

$$$$
S9500 Valbenazine tosylate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,392)
2392

>  <Formula> (2,392)
C38H54N2O10S2

>  <MolWeight> (2,392)
762.97276

>  <Cat> (2,392)
S9500

>  <Name> (2,392)
Valbenazine tosylate

>  <Form> (2,392)
free base

>  <CAS> (2,392)
1639208-54-0

$$$$
S5054 Rifamycin sodium salt.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,393)
2393

>  <Formula> (2,393)
C37H46NNaO12

>  <MolWeight> (2,393)
719.75041

>  <Cat> (2,393)
S5054

>  <Name> (2,393)
Rifamycin sodium salt

>  <Target> (2,393)
Others

>  <CAS> (2,393)
14897-39-3

>  <URL> (2,393)
http://selleckchem.com/products/.html

$$$$
S5392 Mepivacaine.cdx
csChFnd80/10092410252D

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>  <Mol_ID> (2,394)
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>  <Formula> (2,394)
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>  <MolWeight> (2,394)
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>  <Cat> (2,394)
S5392

>  <Name> (2,394)
Mepivacaine

>  <Target> (2,394)
Sodium Channel

>  <Form> (2,394)
free base

>  <CAS> (2,394)
96-88-8 

>  <URL> (2,394)
http://selleckchem.com/products/.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,395)
2395

>  <Formula> (2,395)
C17H19F2N3O3

>  <MolWeight> (2,395)
351.3478664

>  <Cat> (2,395)
S5491

>  <Name> (2,395)
Lomefloxacin

>  <Target> (2,395)
Bacterial

>  <Form> (2,395)
free base

>  <CAS> (2,395)
98079-51-7

>  <URL> (2,395)
http://selleckchem.com/products/.html

$$$$
S5505 2'-deoxyuridine.cdx
csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.9326    3.3102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,396)
2396

>  <Formula> (2,396)
C9H12N2O5

>  <MolWeight> (2,396)
228.20198

>  <Cat> (2,396)
S5505

>  <Name> (2,396)
2'-deoxyuridine

>  <Target> (2,396)
kinase

>  <CAS> (2,396)
951-78-0

>  <URL> (2,396)
http://selleckchem.com/products/.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/10092410252D

 36 36  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
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 31 33  1  0  0  0  0
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 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (2,397)
2397

>  <Formula> (2,397)
C26H33NO9

>  <MolWeight> (2,397)
503.54152

>  <Cat> (2,397)
S5507

>  <Name> (2,397)
Trimebutine maleate

>  <Target> (2,397)
Lamin A Splicing

>  <CAS> (2,397)
34140-59-5

>  <URL> (2,397)
http://selleckchem.com/products/.html

$$$$
S5700 Phthalylsulfathiazole.cdx
csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
   11.9156    3.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9126    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7017    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,398)
2398

>  <Formula> (2,398)
C17H13N3O5S2

>  <MolWeight> (2,398)
403.43222

>  <Cat> (2,398)
S5700

>  <Name> (2,398)
Phthalylsulfathiazole

>  <Target> (2,398)
Bacterial

>  <Form> (2,398)
free base

>  <CAS> (2,398)
85-73-4

>  <URL> (2,398)
http://selleckchem.com/products/.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/10092410252D

 36 37  0  0  0  0  0  0  0  0999 V2000
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A   36
?0.5H2O?
M  END
>  <Mol_ID> (2,399)
2399

>  <Formula> (2,399)
C24H29N2O8PR

>  <MolWeight> (2,399)
504.469421

>  <Cat> (2,399)
S5703

>  <Name> (2,399)
Carvedilol Phosphate

>  <Target> (2,399)
Others

>  <Form> (2,399)
free base

>  <CAS> (2,399)
610309-89-2 

>  <URL> (2,399)
http://selleckchem.com/products/.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,402)
2402

>  <Formula> (2,402)
C20H14O4

>  <MolWeight> (2,402)
318.32276

>  <Cat> (2,402)
S5395

>  <Name> (2,402)
Phenolphthalein

>  <Target> (2,402)
Fluorescent Dyes/Probes

>  <Form> (2,402)
free base

>  <CAS> (2,402)
28376

>  <URL> (2,402)
http://selleckchem.com/products/.html

$$$$
S5397 Chlorhexidine.cdx
csChFnd80/10092410252D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,403)
2403

>  <Formula> (2,403)
C22H30Cl2N10

>  <MolWeight> (2,403)
505.4466

>  <Cat> (2,403)
S5397

>  <Name> (2,403)
Chlorhexidine

>  <Target> (2,403)
Bacterial

>  <Form> (2,403)
free base

>  <CAS> (2,403)
55-56-1

>  <URL> (2,403)
http://selleckchem.com/products/.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/10092410252D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2745    9.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269    8.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510   10.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    7.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    7.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4923    9.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8362   11.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,404)
2404

>  <Formula> (2,404)
C25H33Cl2N5O2

>  <MolWeight> (2,404)
506.46782

>  <Cat> (2,404)
S5398

>  <Name> (2,404)
Nefazodone hydrochloride

>  <Target> (2,404)
5-HT Receptor

>  <Form> (2,404)
free base

>  <CAS> (2,404)
82752-99-6

>  <URL> (2,404)
http://selleckchem.com/products/.html

$$$$
S5477 Gefarnate.cdx
csChFnd80/10092410252D

 29 28  0  0  0  0  0  0  0  0999 V2000
   15.7652    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9157    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,405)
2405

>  <Formula> (2,405)
C27H44O2

>  <MolWeight> (2,405)
400.63706

>  <Cat> (2,405)
S5477

>  <Name> (2,405)
Gefarnate

>  <Target> (2,405)
Others

>  <Form> (2,405)
free base

>  <CAS> (2,405)
51-77-4

>  <URL> (2,405)
http://selleckchem.com/products/.html

$$$$
S5702 Fenipentol.cdx
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,406)
2406

>  <Formula> (2,406)
C11H16O

>  <MolWeight> (2,406)
164.24414

>  <Cat> (2,406)
S5702

>  <Name> (2,406)
Fenipentol

>  <Target> (2,406)
AR

>  <Form> (2,406)
free base

>  <CAS> (2,406)
583-03-9 

>  <URL> (2,406)
http://selleckchem.com/products/.html

$$$$
S9327 Carboprost.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,407)
2407

>  <Formula> (2,407)
C21H36O5

>  <MolWeight> (2,407)
368.50754

>  <Cat> (2,407)
S9327

>  <Name> (2,407)
Carboprost

>  <Form> (2,407)
free base

>  <CAS> (2,407)
35700-23-3

$$$$
S5416 Metyrapone.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,408)
2408

>  <Formula> (2,408)
C14H14N2O

>  <MolWeight> (2,408)
226.27376

>  <Cat> (2,408)
S5416

>  <Name> (2,408)
Metyrapone

>  <Target> (2,408)
"Cytochrome P450
Autophagy"

>  <Form> (2,408)
free base

>  <CAS> (2,408)
54-36-4

>  <URL> (2,408)
http://selleckchem.com/products/.html

$$$$
S5450 Sofalcone.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,409)
2409

>  <Formula> (2,409)
C27H30O6

>  <MolWeight> (2,409)
450.5235

>  <Cat> (2,409)
S5450

>  <Name> (2,409)
Sofalcone

>  <Target> (2,409)
Autophagy

>  <Form> (2,409)
free base

>  <CAS> (2,409)
64506-49-6

>  <URL> (2,409)
http://selleckchem.com/products/.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,410)
2410

>  <Formula> (2,410)
C25H26N9NaO8S2

>  <MolWeight> (2,410)
667.64921

>  <Cat> (2,410)
S5487

>  <Name> (2,410)
Cefoperazone sodium

>  <Target> (2,410)
PPARd

>  <Form> (2,410)
free base

>  <CAS> (2,410)
62893-20-3

>  <URL> (2,410)
http://selleckchem.com/products/.html

$$$$
S5488 Fluorescein.cdx
csChFnd80/10092410252D

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 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
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 13 15  1  0  0  0  0
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 19  1  1  0  0  0  0
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 23 19  1  0  0  0  0
 17 24  2  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,411)
2411

>  <Formula> (2,411)
C20H12O5

>  <MolWeight> (2,411)
332.30628

>  <Cat> (2,411)
S5488

>  <Name> (2,411)
Fluorescein

>  <Target> (2,411)
Fluorescent Dyes/Probes

>  <Form> (2,411)
free base

>  <CAS> (2,411)
153954

>  <URL> (2,411)
http://selleckchem.com/products/.html
http://selleckchem.com/products/.html

$$$$
S3623 Ceftibuten (dihydrate).cdx
csChFnd80/10092410252D

 29 29  0  0  0  0  0  0  0  0999 V2000
    5.9041    3.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    3.4231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2536    4.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2870    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    5.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088    2.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1996    8.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    9.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3013    9.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   10.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    7.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   11.1354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723   11.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   13.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  5 10  1  6  0  0  0
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  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,412)
2412

>  <Formula> (2,412)
C15H18N4O8S2

>  <MolWeight> (2,412)
446.45542

>  <Cat> (2,412)
S3623

>  <Name> (2,412)
Ceftibuten (dihydrate)

>  <Synonyms> (2,412)
Sch-39720 dihydrate

>  <Target> (2,412)
Anti-infection

>  <CAS> (2,412)
118081-34-8

>  <URL> (2,412)
http://selleckchem.com/products/.html

$$$$
S5546 Sulfacetamide.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.3979    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    5.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    7.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    7.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    9.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,413)
2413

>  <Formula> (2,413)
C8H10N2O3S

>  <MolWeight> (2,413)
214.2416

>  <Cat> (2,413)
S5546

>  <Name> (2,413)
Sulfacetamide

>  <Target> (2,413)
Bacterial

>  <Form> (2,413)
free base

>  <CAS> (2,413)
144-80-9

>  <URL> (2,413)
http://selleckchem.com/products/.html

$$$$
S5601 Balofloxacin Dihydrate.cdx
csChFnd80/10092410252D

 30 31  0  0  0  0  0  0  0  0999 V2000
   18.2647    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2647    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4771    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4772    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3267    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3267    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5392    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4772    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2647    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8398    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    2.6124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.8398    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4151    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2026    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 11  1  0  0  0  0
  8 14  1  0  0  0  0
  7 17  2  0  0  0  0
  6 18  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,414)
2414

>  <Formula> (2,414)
C20H28FN3O6

>  <MolWeight> (2,414)
425.4512232

>  <Cat> (2,414)
S5601

>  <Name> (2,414)
Balofloxacin Dihydrate

>  <Target> (2,414)
PPARD

>  <Form> (2,414)
free base

>  <CAS> (2,414)
151060-21-8

>  <URL> (2,414)
http://selleckchem.com/products/.html

$$$$
S5706 Edetate Trisodium.cdx
csChFnd80/10092410252D

 23 19  0  0  0  0  0  0  0  0999 V2000
    9.7210    4.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1458    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    3.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3636    3.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    5.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817    7.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    5.5998    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0999    2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4466    4.1627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1043    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.7708    2.1355    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,415)
2415

>  <Formula> (2,415)
C10H13N2Na3O8

>  <MolWeight> (2,415)
358.18813

>  <Cat> (2,415)
S5706

>  <Name> (2,415)
Edetate Trisodium

>  <Target> (2,415)
Others

>  <Form> (2,415)
free base

>  <CAS> (2,415)
150-38-9 

>  <URL> (2,415)
http://selleckchem.com/products/.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0763    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535    5.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.3848    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9391    5.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1965    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9726    4.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  5  9  2  0  0  0  0
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 10 12  2  0  0  0  0
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 13 15  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,416)
2416

>  <Formula> (2,416)
C14H9N4NaO5

>  <MolWeight> (2,416)
336.23483

>  <Cat> (2,416)
S5478

>  <Name> (2,416)
Dantrolene sodium

>  <Synonyms> (2,416)
"sodium;3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-oxo-4H-imidazol-2-olate
DANTROLENE S

>  <Target> (2,416)
calcium channel

>  <Form> (2,416)
free base

>  <CAS> (2,416)
14663-23-1

>  <URL> (2,416)
http://selleckchem.com/products/.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2621    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    4.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    6.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
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  2  5  1  0  0  0  0
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  5 10  1  0  0  0  0
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 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,417)
2417

>  <Formula> (2,417)
C17H26N2O

>  <MolWeight> (2,417)
274.40114

>  <Cat> (2,417)
S5504

>  <Name> (2,417)
Ropivacaine

>  <Target> (2,417)
Potassium Channel

>  <CAS> (2,417)
84057-95-4

>  <URL> (2,417)
http://selleckchem.com/products/.html

$$$$
S5617 Myristic Acid.cdx
csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,418)
2418

>  <Formula> (2,418)
C14H28O2

>  <MolWeight> (2,418)
228.37092

>  <Cat> (2,418)
S5617

>  <Name> (2,418)
Myristic Acid

>  <Form> (2,418)
free base

>  <CAS> (2,418)
544-63-8

$$$$
S5619 Betahistine.cdx
csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,419)
2419

>  <Formula> (2,419)
C8H12N2

>  <MolWeight> (2,419)
136.19428

>  <Cat> (2,419)
S5619

>  <Name> (2,419)
Betahistine

>  <Target> (2,419)
Histamine Receptor

>  <Form> (2,419)
free base

>  <CAS> (2,419)
5638-76-6

>  <URL> (2,419)
http://selleckchem.com/products/.html

$$$$
S5637 Cefotiam Hexetil Hydrochloride.cdx
csChFnd80/10092410252D

 49 51  0  0  0  0  0  0  0  0999 V2000
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    8.9108    8.4398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1536    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696    7.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    8.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1527    9.1568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3839    7.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1536    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797    6.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4038    8.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5963    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9412    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1560   10.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1997    0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3925    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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 45 46  1  0  0  0  0
  2 49  1  6  0  0  0
M  END
>  <Mol_ID> (2,420)
2420

>  <Formula> (2,420)
C27H39Cl2N9O7S3

>  <MolWeight> (2,420)
768.75566

>  <Cat> (2,420)
S5637

>  <Name> (2,420)
Cefotiam Hexetil Hydrochloride

>  <Target> (2,420)
Others

>  <Form> (2,420)
free base

>  <CAS> (2,420)
95789-30-3

>  <URL> (2,420)
http://selleckchem.com/products/.html

$$$$
S5638 Cefozopran hydrochloride.cdx
csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
    4.1127    2.7993    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    2.0507    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (2,421)
2421

>  <Formula> (2,421)
C19H18ClN9O5S2

>  <MolWeight> (2,421)
551.98652

>  <Cat> (2,421)
S5638

>  <Name> (2,421)
Cefozopran hydrochloride

>  <Target> (2,421)
Others

>  <Form> (2,421)
free base

>  <CAS> (2,421)
113981-44-5

>  <URL> (2,421)
http://selleckchem.com/products/.html

$$$$
S5641 Rhodamine B.cdx
csChFnd80/10092410252D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2784    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3323    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8076    0.7400    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
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  7 11  1  0  0  0  0
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 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,422)
2422

>  <Formula> (2,422)
C28H31ClN2O3

>  <MolWeight> (2,422)
479.01034

>  <Cat> (2,422)
S5641

>  <Name> (2,422)
Rhodamine B

>  <Target> (2,422)
Others

>  <CAS> (2,422)
81-88-9

>  <URL> (2,422)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/10092410252D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
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 13 17  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,423)
2423

>  <Formula> (2,423)
C20H18NO4+

>  <MolWeight> (2,423)
336.36122

>  <Cat> (2,423)
S9046

>  <Name> (2,423)
Berberine

>  <Form> (2,423)
free base

>  <CAS> (2,423)
2086-83-1

$$$$
S5653 Indigo carmine.cdx
csChFnd80/10092410252D

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   10.6884    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5081    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5213    3.7723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    3.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8466    1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1514    3.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102    5.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8125    0.5788    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,424)
2424

>  <Formula> (2,424)
C16H8N2Na2O8S2

>  <MolWeight> (2,424)
466.35286

>  <Cat> (2,424)
S5653

>  <Name> (2,424)
Indigo carmine

>  <Target> (2,424)
Others

>  <Form> (2,424)
free base

>  <CAS> (2,424)
860-22-0

>  <URL> (2,424)
http://selleckchem.com/products/.html

$$$$
S5710 Ambroxol.cdx
csChFnd80/10092410252D

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    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,425)
2425

>  <Formula> (2,425)
C13H18Br2N2O

>  <MolWeight> (2,425)
378.10282

>  <Cat> (2,425)
S5710

>  <Name> (2,425)
Ambroxol

>  <Target> (2,425)
Others

>  <CAS> (2,425)
18683-91-5

>  <URL> (2,425)
http://selleckchem.com/products/.html

$$$$
S9024 AKBA.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,426)
2426

>  <Formula> (2,426)
C32H48O5

>  <MolWeight> (2,426)
512.72052

>  <Cat> (2,426)
S9024

>  <Name> (2,426)
AKBA

>  <CAS> (2,426)
67416-61-9

$$$$
S9032 Sanguinarine.cdx
csChFnd80/10092410252D

 25 30  0  0  0  0  0  0  0  0999 V2000
    7.0042    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (2,427)
2427

>  <Formula> (2,427)
C20H14NO4+

>  <MolWeight> (2,427)
332.32946

>  <Cat> (2,427)
S9032

>  <Name> (2,427)
Sanguinarine

>  <Form> (2,427)
free base

>  <CAS> (2,427)
2447-54-3

$$$$
S9042 Wedelolactone.cdx
csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.9691    3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
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 17  3  2  0  0  0  0
 10  4  1  0  0  0  0
  4  8  2  0  0  0  0
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 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  1  0  0  0  0
 15 10  2  0  0  0  0
 19 10  1  0  0  0  0
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 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,428)
2428

>  <Formula> (2,428)
C16H10O7

>  <MolWeight> (2,428)
314.2464

>  <Cat> (2,428)
S9042

>  <Name> (2,428)
Wedelolactone

>  <Form> (2,428)
free base

>  <CAS> (2,428)
524-12-9

$$$$
S9019 Quillaic acid.cdx
csChFnd80/10092410252D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    6.0622    3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 17 32  2  0  0  0  0
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 15 35  1  6  0  0  0
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 29 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (2,429)
2429

>  <Formula> (2,429)
C30H46O5

>  <MolWeight> (2,429)
486.68324

>  <Cat> (2,429)
S9019

>  <Name> (2,429)
Quillaic acid

>  <Form> (2,429)
free base

>  <CAS> (2,429)
631-01-6

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
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   11.6904    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1153    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1153    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,430)
2430

>  <Formula> (2,430)
C17H24Cl2N4O

>  <MolWeight> (2,430)
371.30466

>  <Cat> (2,430)
S5663

>  <Name> (2,430)
Minaprine dihydrochloride

>  <Target> (2,430)
Others

>  <Form> (2,430)
free base

>  <CAS> (2,430)
25905-77-5

>  <URL> (2,430)
http://selleckchem.com/products/.html

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/10092410252D

  7  5  0  0  0  0  0  0  0  0999 V2000
    5.0035    1.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,431)
2431

>  <Formula> (2,431)
C3H9NO3

>  <MolWeight> (2,431)
107.10846

>  <Cat> (2,431)
S5625

>  <Name> (2,431)
Ammonium lactate

>  <Target> (2,431)
Nucleoprotein (Rift valley fever virus (STRA

>  <Form> (2,431)
free base

>  <CAS> (2,431)
515-98-0

>  <URL> (2,431)
http://selleckchem.com/products/.html

$$$$
S5680 (-)-Verbenone.cdx
csChFnd80/10092410252D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.3880    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6005    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0257    4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  5  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  6  0  0  0
  2 11  1  6  0  0  0
M  END
>  <Mol_ID> (2,432)
2432

>  <Formula> (2,432)
C10H14O

>  <MolWeight> (2,432)
150.21756

>  <Cat> (2,432)
S5680

>  <Name> (2,432)
(-)-Verbenone

>  <Target> (2,432)
Others

>  <Form> (2,432)
free base

>  <CAS> (2,432)
1196-01-6

>  <URL> (2,432)
http://selleckchem.com/products/.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/10092410252D

 55 60  0  0  0  0  0  0  0  0999 V2000
    3.3089    6.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    7.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    6.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    8.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568    5.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    9.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    9.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    8.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    9.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    2.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889    4.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4365    7.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874   10.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    2.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9085    3.2849    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9085    4.6845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1205    2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6964    2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6973    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1185    5.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3515    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1205    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4948    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6964    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6973    6.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1185    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5601    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3494    0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2737    2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4756    0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688    7.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5601    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2737    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688    8.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7681    0.4837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0361    9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2255    8.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4486    9.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6551    8.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8699    9.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
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 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 23  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  2  0  0  0  0
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 35 41  1  0  0  0  0
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 37 43  2  0  0  0  0
 38 44  2  0  0  0  0
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 49 51  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
>  <Mol_ID> (2,433)
2433

>  <Formula> (2,433)
C44H43ClN2O8

>  <MolWeight> (2,433)
763.27382

>  <Cat> (2,433)
S5649

>  <Name> (2,433)
Hydroxyzine pamoate

>  <Target> (2,433)
H1-receptor

>  <Form> (2,433)
free base

>  <CAS> (2,433)
10246-75-0

>  <URL> (2,433)
http://selleckchem.com/products/.html

$$$$
S5660 Clodronate disodium tetrahydrate.cdx
csChFnd80/10092410252D

 17 10  0  0  0  0  0  0  0  0999 V2000
    0.7092    4.9638    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.9425    0.0317    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1644    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    3.6835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    1.7693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.1468    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.9736    1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8774    3.9246    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8875    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    4.9146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8674    4.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   25.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   25.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,434)
2434

>  <Formula> (2,434)
CH10Cl2Na2O10P2

>  <MolWeight> (2,434)
360.917162

>  <Cat> (2,434)
S5660

>  <Name> (2,434)
Clodronate disodium tetrahydrate

>  <Target> (2,434)
Others

>  <Form> (2,434)
free base

>  <CAS> (2,434)
88416-50-6

>  <URL> (2,434)
http://selleckchem.com/products/.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.9605    4.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    4.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    5.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    6.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814    3.5975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    3.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2659    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6182    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6082    1.7146    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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 18 20  2  0  0  0  0
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M  END
>  <Mol_ID> (2,435)
2435

>  <Formula> (2,435)
C13H22N4O3S

>  <MolWeight> (2,435)
314.40378

>  <Cat> (2,435)
S5662

>  <Name> (2,435)
Ranitidine

>  <Target> (2,435)
Histamine Receptor

>  <Form> (2,435)
free base

>  <CAS> (2,435)
66357-35-5

>  <URL> (2,435)
http://selleckchem.com/products/.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6255    2.8446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4131    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    4.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    4.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    4.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    4.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7543    2.2188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,436)
2436

>  <Formula> (2,436)
C18H24ClNO

>  <MolWeight> (2,436)
305.84226

>  <Cat> (2,436)
S5664

>  <Name> (2,436)
Orphenadrine Hydrochloride

>  <Target> (2,436)
Others

>  <Form> (2,436)
free base

>  <CAS> (2,436)
341-69-5

>  <URL> (2,436)
http://selleckchem.com/products/.html

$$$$
S5724 Dichlorophene.cdx
csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1  3  1  0  0  0  0
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 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,437)
2437

>  <Formula> (2,437)
C13H10Cl2O2

>  <MolWeight> (2,437)
269.1233

>  <Cat> (2,437)
S5724

>  <Name> (2,437)
Dichlorophene

>  <Target> (2,437)
VDR

>  <Form> (2,437)
free base

>  <CAS> (2,437)
97-23-4

>  <URL> (2,437)
http://selleckchem.com/products/.html

$$$$
S5732 Sebacic acid.cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,438)
2438

>  <Formula> (2,438)
C10H18O4

>  <MolWeight> (2,438)
202.24752

>  <Cat> (2,438)
S5732

>  <Name> (2,438)
Sebacic acid

>  <Target> (2,438)
Others

>  <Form> (2,438)
free base

>  <CAS> (2,438)
111-20-6

>  <URL> (2,438)
http://selleckchem.com/products/.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/10092410252D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,439)
2439

>  <Formula> (2,439)
C18H36O2

>  <MolWeight> (2,439)
284.47724

>  <Cat> (2,439)
S5733

>  <Name> (2,439)
Stearic acid

>  <Target> (2,439)
NF-kB

>  <Form> (2,439)
free base

>  <CAS> (2,439)
21128

>  <URL> (2,439)
http://selleckchem.com/products/.html

$$$$
S9344 DL-Methionine.cdx
csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,440)
2440

>  <Formula> (2,440)
C5H11NO2S

>  <MolWeight> (2,440)
149.21134

>  <Cat> (2,440)
S9344

>  <Name> (2,440)
DL-Methionine

>  <Form> (2,440)
free base

>  <CAS> (2,440)
59-51-8

$$$$
S9349 D-(+)-Raffinose pentahydrate.cdx
csChFnd80/10092410252D

 39 36  0  0  0  0  0  0  0  0999 V2000
   10.8472    5.6540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8604    4.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5129    6.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616    5.5217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4549    5.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6575    3.5443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7196    7.7227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7410    6.8376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8731    4.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    6.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8386    9.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1068    7.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    3.5359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4646    1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8848    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1061    9.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    4.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    3.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    4.2048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6195    5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    3.4969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3987    6.2577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2078    4.1889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4425    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    5.5628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3855    7.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    3.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    8.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   11.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   11.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  6  0  0  0
  7  8  1  0  0  0  0
  8 14  1  1  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 24 22  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 28 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,441)
2441

>  <Formula> (2,441)
C18H42O21

>  <MolWeight> (2,441)
594.51348

>  <Cat> (2,441)
S9349

>  <Name> (2,441)
D-(+)-Raffinose pentahydrate

>  <Form> (2,441)
free base

>  <CAS> (2,441)
17629-30-0

$$$$
S9351 2'-Deoxyadenosine monohydrate.cdx
csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.8967    5.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    6.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    7.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2870    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4406    7.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1463    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,442)
2442

>  <Formula> (2,442)
C10H15N5O4

>  <MolWeight> (2,442)
269.2572

>  <Cat> (2,442)
S9351

>  <Name> (2,442)
2'-Deoxyadenosine monohydrate

>  <Form> (2,442)
free base

>  <CAS> (2,442)
16373-93-6

$$$$
S9353 L-serine.cdx
csChFnd80/10092410252D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    1.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6280    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,443)
2443

>  <Formula> (2,443)
C3H7NO3

>  <MolWeight> (2,443)
105.09258

>  <Cat> (2,443)
S9353

>  <Name> (2,443)
L-serine

>  <Form> (2,443)
free base

>  <CAS> (2,443)
56-45-1

$$$$
S9373 Neryl acetate.cdx
csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0639    2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,444)
2444

>  <Formula> (2,444)
C12H20O2

>  <MolWeight> (2,444)
196.286

>  <Cat> (2,444)
S9373

>  <Name> (2,444)
Neryl acetate

>  <Form> (2,444)
free base

>  <CAS> (2,444)
141-12-8

$$$$
S5729 Fosfosal.cdx
csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,445)
2445

>  <Formula> (2,445)
C7H7O6P

>  <MolWeight> (2,445)
218.100641

>  <Cat> (2,445)
S5729

>  <Name> (2,445)
Fosfosal

>  <Target> (2,445)
GLI3

>  <Form> (2,445)
free base

>  <CAS> (2,445)
6064-83-1

>  <URL> (2,445)
http://selleckchem.com/products/.html

$$$$
S9338 Octyl gallate.cdx
csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6508    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9261    3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7758    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,446)
2446

>  <Formula> (2,446)
C15H22O5

>  <MolWeight> (2,446)
282.33218

>  <Cat> (2,446)
S9338

>  <Name> (2,446)
Octyl gallate

>  <Form> (2,446)
free base

>  <CAS> (2,446)
1034-01-1

$$$$
S9380 5,7-Dihydroxy-4-methylcoumarin.cdx
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6359    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4307    2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2154    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2154    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8309    4.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  7 13  1  0  0  0  0
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  8 14  2  0  0  0  0
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M  END
>  <Mol_ID> (2,447)
2447

>  <Formula> (2,447)
C10H8O4

>  <MolWeight> (2,447)
192.16812

>  <Cat> (2,447)
S9380

>  <Name> (2,447)
5,7-Dihydroxy-4-methylcoumarin

>  <Form> (2,447)
free base

>  <CAS> (2,447)
2107-76-8

$$$$
S9382 Thymine.cdx
csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4077    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  2  0  0  0  0
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M  END
>  <Mol_ID> (2,448)
2448

>  <Formula> (2,448)
C5H6N2O2

>  <MolWeight> (2,448)
126.11334

>  <Cat> (2,448)
S9382

>  <Name> (2,448)
Thymine

>  <Target> (2,448)
estrogen related receptor alpha

>  <Form> (2,448)
free base

>  <CAS> (2,448)
65-71-4

$$$$
S9383 Methyl palmitate.cdx
csChFnd80/10092410252D

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   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,449)
2449

>  <Formula> (2,449)
C17H34O2

>  <MolWeight> (2,449)
270.45066

>  <Cat> (2,449)
S9383

>  <Name> (2,449)
Methyl palmitate

>  <Target> (2,449)
Others

>  <Form> (2,449)
free base

>  <CAS> (2,449)
112-39-0

$$$$
S4281 Tasimelteon.cdx
csChFnd80/10092410252D

 18 20  0  0  0  0  0  0  0  0999 V2000
    6.7552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  1  0  0  0
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M  END
>  <Mol_ID> (2,450)
2450

>  <Formula> (2,450)
C15H19NO2

>  <MolWeight> (2,450)
245.31686

>  <Cat> (2,450)
S4281

>  <Name> (2,450)
Tasimelteon

>  <Target> (2,450)
Melatonin Receptor

>  <Form> (2,450)
free base

>  <CAS> (2,450)
609799-22-6  

>  <URL> (2,450)
http://selleckchem.com/products/.html

$$$$
S5010 Indometacin Sodium.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,451)
2451

>  <Formula> (2,451)
C19H21ClNNaO7

>  <MolWeight> (2,451)
433.81531

>  <Cat> (2,451)
S5010

>  <Name> (2,451)
Indometacin Sodium

>  <Target> (2,451)
Others

>  <Form> (2,451)
sodium salt trihydrate 

>  <CAS> (2,451)
74252-25-8

>  <URL> (2,451)
http://selleckchem.com/products/.html

$$$$
S5067 Losartan.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,452)
2452

>  <Formula> (2,452)
C22H23ClN6O

>  <MolWeight> (2,452)
422.91062

>  <Cat> (2,452)
S5067

>  <Name> (2,452)
Losartan

>  <Target> (2,452)
Angiotensin Receptor

>  <Form> (2,452)
free base

>  <CAS> (2,452)
114798-26-4

>  <URL> (2,452)
http://selleckchem.com/products/.html

$$$$
S5203 Sulbutiamine.cdx
csChFnd80/10092410252D

 48 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,453)
2453

>  <Formula> (2,453)
C32H46N8O6S2

>  <MolWeight> (2,453)
702.88764

>  <Cat> (2,453)
S5203

>  <Name> (2,453)
Sulbutiamine

>  <Target> (2,453)
Others

>  <Form> (2,453)
free base

>  <CAS> (2,453)
3286-46-2

>  <URL> (2,453)
http://selleckchem.com/products/.html

$$$$
S5217 Arformoterol Tartrate.cdx
csChFnd80/10092410252D

 36 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,454)
2454

>  <Formula> (2,454)
C23H30N2O10

>  <MolWeight> (2,454)
494.4917

>  <Cat> (2,454)
S5217

>  <Name> (2,454)
Arformoterol Tartrate

>  <Synonyms> (2,454)
(R,R)-Formoterol

>  <Target> (2,454)
Others

>  <Form> (2,454)
Tartrate

>  <CAS> (2,454)
200815-49-2

>  <URL> (2,454)
http://selleckchem.com/products/.html

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,455)
2455

>  <Formula> (2,455)
C43H44ClFN4O11S3

>  <MolWeight> (2,455)
943.4760632

>  <Cat> (2,455)
S5241

>  <Name> (2,455)
Lapatinib ditosylate monohydrate

>  <Synonyms> (2,455)
Tykerb Ditosylate

>  <Target> (2,455)
Others

>  <Form> (2,455)
ditosylate monohydrate

>  <CAS> (2,455)
388082-78-8

>  <URL> (2,455)
http://selleckchem.com/products/.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/10092410252D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,456)
2456

>  <Formula> (2,456)
C22H27Cl2N7O2S

>  <MolWeight> (2,456)
524.46648

>  <Cat> (2,456)
S5254

>  <Name> (2,456)
Dasatinib hydrochloride

>  <Synonyms> (2,456)
BMS 354825 hydrochloride

>  <Target> (2,456)
Abl/Src

>  <Form> (2,456)
hydrochloride 

>  <CAS> (2,456)
854001-07-3

>  <URL> (2,456)
http://selleckchem.com/products/.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,457)
2457

>  <Formula> (2,457)
C26H33ClN2O5

>  <MolWeight> (2,457)
489.00362

>  <Cat> (2,457)
S5728

>  <Name> (2,457)
Delapril Hydrochloride

>  <Target> (2,457)
RXRA

>  <Form> (2,457)
hydrochloride 

>  <CAS> (2,457)
83435-67-0 

>  <URL> (2,457)
http://selleckchem.com/products/.html

$$$$
S5730 Alimemazine Tartrate.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,458)
2458

>  <Formula> (2,458)
C40H50N4O6S2

>  <MolWeight> (2,458)
746.9782

>  <Cat> (2,458)
S5730

>  <Name> (2,458)
Alimemazine Tartrate

>  <Target> (2,458)
Others

>  <Form> (2,458)
tartrate

>  <CAS> (2,458)
4330-99-8 

>  <URL> (2,458)
http://selleckchem.com/products/.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,459)
2459

>  <Formula> (2,459)
C49H55N9O7

>  <MolWeight> (2,459)
882.0171

>  <Cat> (2,459)
S5652

>  <Name> (2,459)
Elbasvir

>  <Synonyms> (2,459)
MK8742

>  <Target> (2,459)
HCV Protease

>  <Form> (2,459)
free base

>  <CAS> (2,459)
1370468-36-2

>  <URL> (2,459)
http://selleckchem.com/products/elbasvir.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
   12.4779    9.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,460)
2460

>  <Formula> (2,460)
C24H28N2O3

>  <MolWeight> (2,460)
392.49072

>  <Cat> (2,460)
S5654

>  <Name> (2,460)
Indacaterol

>  <Synonyms> (2,460)
N/A

>  <Target> (2,460)
Adrenergic Receptor

>  <Form> (2,460)
free base

>  <CAS> (2,460)
312753-06-3

>  <URL> (2,460)
http://selleckchem.com/products/indacaterol.html

$$$$
S5655 Venlafaxine.cdx
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,461)
2461

>  <Formula> (2,461)
C17H27NO2

>  <MolWeight> (2,461)
277.40178

>  <Cat> (2,461)
S5655

>  <Name> (2,461)
Venlafaxine

>  <Synonyms> (2,461)
Wy 45030

>  <Target> (2,461)
5-HT Receptor

>  <CAS> (2,461)
93413-69-5

>  <URL> (2,461)
http://selleckchem.com/products/venlafaxine.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/10092410252D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.4800    2.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1046    4.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2794    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6644    6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    3.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805    6.9837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    6.3696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
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  4  2  2  0  0  0  0
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 15  3  2  0  0  0  0
  3  6  1  0  0  0  0
 10  4  1  0  0  0  0
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  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  5 35  1  6  0  0  0
 19  6  1  0  0  0  0
  6 34  1  1  0  0  0
  7 28  1  1  0  0  0
 20  8  1  0  0  0  0
 24  8  2  0  0  0  0
 12  9  1  6  0  0  0
 13  9  1  0  0  0  0
 23  9  2  0  0  0  0
 18 10  1  6  0  0  0
 11 26  1  0  0  0  0
 11 12  1  0  0  0  0
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 21 13  1  0  0  0  0
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 25 14  2  0  0  0  0
 27 14  1  0  0  0  0
 16 22  1  0  0  0  0
 30 16  2  0  0  0  0
 17 18  1  0  0  0  0
 26 18  1  0  0  0  0
 19 29  1  1  0  0  0
 33 19  1  0  0  0  0
 22 21  2  0  0  0  0
 32 21  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,462)
2462

>  <Formula> (2,462)
C22H24N3NaO7S

>  <MolWeight> (2,462)
497.49663

>  <Cat> (2,462)
S5657

>  <Name> (2,462)
Ertapenem sodium

>  <Synonyms> (2,462)
MK826

>  <Target> (2,462)
Anti-infection

>  <Form> (2,462)
sodium salt

>  <CAS> (2,462)
153773-82-1

>  <URL> (2,462)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5659 Emedastine.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5671    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    2.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    1.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2420    4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5532    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    2.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    5.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0218    2.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6 11  1  0  0  0  0
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  8 13  1  0  0  0  0
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 10 15  2  0  0  0  0
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 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,463)
2463

>  <Formula> (2,463)
C17H26N4O

>  <MolWeight> (2,463)
302.41454

>  <Cat> (2,463)
S5659

>  <Name> (2,463)
Emedastine

>  <Synonyms> (2,463)
N/A

>  <Target> (2,463)
Histamine Receptor

>  <Form> (2,463)
free base

>  <CAS> (2,463)
87233-61-2

>  <URL> (2,463)
http://selleckchem.com/products/emedastine.html

$$$$
S5661 Tiaprofenic acid.cdx
csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6550    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    3.7186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    4.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2471    3.3270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7046    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082    4.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5812    2.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8725    0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,464)
2464

>  <Formula> (2,464)
C14H12O3S

>  <MolWeight> (2,464)
260.30828

>  <Cat> (2,464)
S5661

>  <Name> (2,464)
Tiaprofenic acid

>  <Synonyms> (2,464)
Tiaprofensaeure, Acido tiaprofenico

>  <Target> (2,464)
Immunology & Inflammation related

>  <Form> (2,464)
free base

>  <CAS> (2,464)
33005-95-7

>  <URL> (2,464)
http://selleckchem.com/products/tiaprofenic-acid.html

$$$$
S5705 Raceanisodamine.cdx
csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.4802    2.7303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7303    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9427    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3676    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5800    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5800    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7924    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7924    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    4.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    4.9805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9815    4.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    3.3680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0326    2.1192    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4035    1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    3.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  1  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,465)
2465

>  <Formula> (2,465)
C17H23NO4

>  <MolWeight> (2,465)
305.36882

>  <Cat> (2,465)
S5705

>  <Name> (2,465)
Raceanisodamine

>  <Synonyms> (2,465)
7¦Â-Hydroxyhyoscyamine

>  <Target> (2,465)
Others

>  <Form> (2,465)
free base

>  <CAS> (2,465)
17659-49-3

>  <URL> (2,465)
http://selleckchem.com/products/raceanisodamine.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.3179    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3179    2.7685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6629    4.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1100    4.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    2.0745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6629    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864    6.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1100    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    7.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    2.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8941    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8941    1.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    3.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266    4.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  1  0  0  0
  7  8  1  0  0  0  0
  9 14  3  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,466)
2466

>  <Formula> (2,466)
C21H28O2

>  <MolWeight> (2,466)
312.44582

>  <Cat> (2,466)
S5709

>  <Name> (2,466)
Norgestrel

>  <Target> (2,466)
CDK

>  <Form> (2,466)
free base

>  <CAS> (2,466)
6533-00-2 

>  <URL> (2,466)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5714 lurasidone.cdx
csChFnd80/10092410252D

 37 43  0  0  0  0  0  0  0  0999 V2000
    9.4949    6.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949    6.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5949    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949    3.6763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4949    3.6763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949    2.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949    2.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    1.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    1.7642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    5.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5949    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9949    2.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8177    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3852    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1492    1.7642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3617    1.0642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5742    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5742    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3617    3.8642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0116    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1492    3.1642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8177    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3852    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 22  1  0  0  0  0
  4 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 28 32  1  1  0  0  0
 31 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  1  6  0  0  0
 27 37  1  6  0  0  0
M  END
>  <Mol_ID> (2,467)
2467

>  <Formula> (2,467)
C28H36N4O2S

>  <MolWeight> (2,467)
492.67604

>  <Cat> (2,467)
S5714

>  <Name> (2,467)
lurasidone

>  <Synonyms> (2,467)
SM-13496

>  <Target> (2,467)
Dopamine Receptor,5-HT Receptor

>  <Form> (2,467)
free base

>  <CAS> (2,467)
367514-87-2

>  <URL> (2,467)
http://selleckchem.com/products/lurasidone.html

$$$$
S5716 Abemaciclib.cdx
csChFnd80/10092410252D

 37 41  0  0  0  0  0  0  0  0999 V2000
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5488    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5488    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3404    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5175    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5175    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9737    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9737    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,468)
2468

>  <Formula> (2,468)
C27H32F2N8

>  <MolWeight> (2,468)
506.5933864

>  <Cat> (2,468)
S5716

>  <Name> (2,468)
Abemaciclib

>  <Synonyms> (2,468)
LY2835219

>  <Target> (2,468)
CDK

>  <Form> (2,468)
free base

>  <CAS> (2,468)
1231929-97-7 

>  <URL> (2,468)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5717 Acetohexamide.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,469)
2469

>  <Formula> (2,469)
C15H20N2O4S

>  <MolWeight> (2,469)
324.3953

>  <Cat> (2,469)
S5717

>  <Name> (2,469)
Acetohexamide

>  <Synonyms> (2,469)
N/A

>  <Target> (2,469)
Others

>  <Form> (2,469)
free base

>  <CAS> (2,469)
968-81-0

>  <URL> (2,469)
http://selleckchem.com/products/acetohexamide.html

$$$$
Tamsulosin.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,470)
2470

>  <Formula> (2,470)
C20H28N2O5S

>  <MolWeight> (2,470)
408.51172

>  <Cat> (2,470)
S1435

>  <Name> (2,470)
Tamsulosin

>  <Target> (2,470)
alpha1 adrenoreceptor

>  <CAS> (2,470)
106133-20-4

>  <URL> (2,470)
https://www.selleckchem.com/products/Tamsulosin-hydrochloride.html

$$$$
S5476 Rolapitant.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,471)
2471

>  <Formula> (2,471)
C25H26F6N2O2

>  <MolWeight> (2,471)
500.4765592

>  <Cat> (2,471)
S5476

>  <Name> (2,471)
Rolapitant

>  <Target> (2,471)
NK1-receptor

>  <CAS> (2,471)
552292-08-7

>  <URL> (2,471)
https://www.selleckchem.com/products/rolapitant.html

$$$$
S5565 Triflupromazine hydrochloride.cdx
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,472)
2472

>  <Formula> (2,472)
C18H20ClF3N2S

>  <MolWeight> (2,472)
388.8780096

>  <Cat> (2,472)
S5565

>  <Name> (2,472)
Triflupromazine hydrochloride

>  <Target> (2,472)
D1/D2 receptor

>  <CAS> (2,472)
1098-60-8

$$$$
S5667 Fruquintinib.cdx
csChFnd80/10092410252D

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 22 28  1  0  0  0  0
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  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,473)
2473

>  <Formula> (2,473)
C21H19N3O5

>  <MolWeight> (2,473)
393.39266

>  <Cat> (2,473)
S5667

>  <Name> (2,473)
Fruquintinib

>  <Target> (2,473)
VEGFRs

>  <CAS> (2,473)
1194506-26-7

>  <URL> (2,473)
https://www.selleckchem.com/products/fruquintinib.html

$$$$

csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,474)
2474

>  <Formula> (2,474)
C18H18O2

>  <MolWeight> (2,474)
266.33432

>  <Cat> (2,474)
S1858

>  <Name> (2,474)
Dienestrol 

>  <Synonyms> (2,474)
Restrol

>  <Target> (2,474)
Others

>  <Form> (2,474)
Free Base

>  <CAS> (2,474)
84-17-3

>  <URL> (2,474)
http://www.selleckchem.com/products/Dienestrol(Restrol).html

$$$$

csChFnd80/10092410252D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,475)
2475

>  <Formula> (2,475)
C21H20FN3O6S

>  <MolWeight> (2,475)
461.4634032

>  <Cat> (2,475)
S2071

>  <Name> (2,475)
Prulifloxacin (NM441, AF 3013)

>  <Synonyms> (2,475)
N/A

>  <Target> (2,475)
Others

>  <Form> (2,475)
Free Base

>  <CAS> (2,475)
123447-62-1

>  <URL> (2,475)
http://www.selleckchem.com/products/prulifloxacin-pruvel.html

$$$$

csChFnd80/10092410252D

 23 22  0  0  0  0  0  0  0  0999 V2000
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A   23
0.5H2O
M  END
>  <Mol_ID> (2,476)
2476

>  <Formula> (2,476)
C16H23ClN2O3R

>  <MolWeight> (2,476)
326.81842

>  <Cat> (2,476)
S2083

>  <Name> (2,476)
Procaterol HCl

>  <Synonyms> (2,476)
OPC-2009

>  <Target> (2,476)
Adrenergic Receptor

>  <Form> (2,476)
hydrochloride

>  <CAS> (2,476)
62929-91-3

>  <URL> (2,476)
http://www.selleckchem.com/products/procaterol-hcl.html

$$$$

csChFnd80/10092410252D

 32 32  0  0  0  0  0  0  0  0999 V2000
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    9.1104    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    7.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2501    8.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053   10.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 17 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,477)
2477

>  <Formula> (2,477)
C20H34AuO9PS

>  <MolWeight> (2,477)
678.483871

>  <Cat> (2,477)
S4307

>  <Name> (2,477)
Auranofin

>  <Synonyms> (2,477)
SKF39162

>  <Target> (2,477)
Others

>  <Form> (2,477)
Free Base

>  <CAS> (2,477)
34031-32-8

>  <URL> (2,477)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/10092410252D

 49 54  0  0  0  0  0  0  0  0999 V2000
    9.5584    8.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5584   10.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2980    8.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    8.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7694   10.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2325   10.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929   11.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    9.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9460    6.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051    8.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    6.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051   10.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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 11 17  1  0  0  0  0
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 15 21  1  0  0  0  0
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 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 25 20  1  1  0  0  0
 20 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 41  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 45 49  2  0  0  0  0
M  END
>  <Mol_ID> (2,478)
2478

>  <Formula> (2,478)
C33H44BrN5O8S

>  <MolWeight> (2,478)
750.70016

>  <Cat> (2,478)
S4309

>  <Name> (2,478)
Bromocriptine Mesylate

>  <Synonyms> (2,478)
N/A

>  <Target> (2,478)
Others

>  <Form> (2,478)
Mesylate

>  <CAS> (2,478)
22260-51-1

>  <URL> (2,478)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/10092410252D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6674    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    2.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    4.2162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5227    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9480    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3596    3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (2,479)
2479

>  <Formula> (2,479)
C13H16Cl3NO

>  <MolWeight> (2,479)
308.63124

>  <Cat> (2,479)
S4317

>  <Name> (2,479)
Clorgyline HCl

>  <Synonyms> (2,479)
N/A

>  <Target> (2,479)
Others

>  <Form> (2,479)
hydrochloride

>  <CAS> (2,479)
17780-75-5

>  <URL> (2,479)
http://www.selleckchem.com/products/clorgyline-hcl.html

$$$$

csChFnd80/10092410252D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4333    8.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500   10.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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  3 25  2  0  0  0  0
 18 26  1  0  0  0  0
 15 27  1  0  0  0  0
  6 28  2  0  0  0  0
 10 29  1  6  0  0  0
  5 30  1  6  0  0  0
  9 31  1  6  0  0  0
 14 32  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 35  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
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 43 45  2  0  0  0  0
 43 46  2  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
>  <Mol_ID> (2,480)
2480

>  <Formula> (2,480)
C29H27ClN2O14S

>  <MolWeight> (2,480)
695.04768

>  <Cat> (2,480)
S4331

>  <Name> (2,480)
Meclocycline Sulfosalicylate 

>  <Synonyms> (2,480)
N/A

>  <Target> (2,480)
Others

>  <Form> (2,480)
sulfosalicylate

>  <CAS> (2,480)
73816-42-9

>  <URL> (2,480)
http://www.selleckchem.com/products/meclocycline-sulfosalicylate.html

$$$$

csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2219    2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    3.5186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4760    4.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0707    2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.4703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9004    4.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3248    4.1459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3527    5.5456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1545    6.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    5.5940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6474    3.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    4.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6926    5.9516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1501    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    6.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    4.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    2.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    2.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2374    8.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    7.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
 14 20  1  1  0  0  0
  4 21  1  1  0  0  0
  9 22  1  1  0  0  0
  7 23  1  6  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  1 26  2  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,481)
2481

>  <Formula> (2,481)
C22H32O3

>  <MolWeight> (2,481)
344.48768

>  <Cat> (2,481)
S4332

>  <Name> (2,481)
Medrysone

>  <Synonyms> (2,481)
N/A

>  <Target> (2,481)
Others

>  <Form> (2,481)
Free Base

>  <CAS> (2,481)
2668-66-8

>  <URL> (2,481)
http://www.selleckchem.com/products/medrysone.html

$$$$

csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.4000    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    4.4173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,482)
2482

>  <Formula> (2,482)
C11H18ClNO3

>  <MolWeight> (2,482)
247.71852

>  <Cat> (2,482)
S4338

>  <Name> (2,482)
Methoxamine HCl

>  <Synonyms> (2,482)
Vasoxine HCl

>  <Target> (2,482)
Others

>  <Form> (2,482)
Hydrochloride

>  <CAS> (2,482)
61-16-5

>  <URL> (2,482)
http://www.selleckchem.com/products/methoxamine-hcl.html

$$$$

csChFnd80/10092410252D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    6.9562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,483)
2483

>  <Formula> (2,483)
C15H24ClNO3

>  <MolWeight> (2,483)
301.80896

>  <Cat> (2,483)
S4344

>  <Name> (2,483)
Oxprenolol HCl

>  <Synonyms> (2,483)
N/A

>  <Target> (2,483)
Others

>  <Form> (2,483)
hydrochloride

>  <CAS> (2,483)
6452-73-9

>  <URL> (2,483)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/10092410252D

118127  0  0  0  0  0  0  0  0999 V2000
    8.0223   24.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127   23.5337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3585   23.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788   24.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3585   25.3852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033   24.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   20.3492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0089   21.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   21.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   20.3492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3122   21.7245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6357   18.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   20.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   18.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4491    6.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4400    8.7232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.7312    8.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7952   12.0648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,484)
2484

>  <Formula> (2,484)
C72H85N19O18S5

>  <MolWeight> (2,484)
1664.8868

>  <Cat> (2,484)
S4354

>  <Name> (2,484)
Thiostrepton

>  <Synonyms> (2,484)
Alaninamide, Bryamycin, Thiactin

>  <Target> (2,484)
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>  <Form> (2,484)
Free Base

>  <CAS> (2,484)
1393-48-2

>  <URL> (2,484)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (2,485)
2485

>  <Formula> (2,485)
C13H21N5O

>  <MolWeight> (2,485)
263.33874

>  <Cat> (2,485)
S4366

>  <Name> (2,485)
Pinacidil 

>  <Synonyms> (2,485)
N/A

>  <Target> (2,485)
Others

>  <Form> (2,485)
Free Base

>  <CAS> (2,485)
85371-64-8

>  <URL> (2,485)
http://www.selleckchem.com/products/pinacidil.html

$$$$

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2486

>  <Formula> (2,486)
C24H26N2O6

>  <MolWeight> (2,486)
438.47304

>  <Cat> (2,486)
S4367

>  <Name> (2,486)
Suxibuzone

>  <Synonyms> (2,486)
N/A

>  <Target> (2,486)
Others

>  <Form> (2,486)
Free Base

>  <CAS> (2,486)
27470-51-5

>  <URL> (2,486)
http://www.selleckchem.com/products/suxibuzone.html

$$$$

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 13 19  1  1  0  0  0
 12 20  1  1  0  0  0
 11 21  1  1  0  0  0
  9 22  1  1  0  0  0
  5 23  1  1  0  0  0
  4 24  1  1  0  0  0
  2 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  2  0  0  0  0
 28 30  2  0  0  0  0
 10 31  1  6  0  0  0
M  END
>  <Mol_ID> (2,487)
2487

>  <Formula> (2,487)
C23H34O5

>  <MolWeight> (2,487)
390.51306

>  <Cat> (2,487)
S4396

>  <Name> (2,487)
Digoxigenin

>  <Synonyms> (2,487)
Lanadigigenin

>  <Target> (2,487)
Others

>  <Form> (2,487)
Free Base

>  <CAS> (2,487)
1672-46-4

>  <URL> (2,487)
http://www.selleckchem.com/products/digoxigenin.html

$$$$

csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,488)
2488

>  <Formula> (2,488)
C14H20N2O2

>  <MolWeight> (2,488)
248.3208

>  <Cat> (2,488)
S4406

>  <Name> (2,488)
Pindolol

>  <Synonyms> (2,488)
N/A

>  <Target> (2,488)
Others

>  <Form> (2,488)
Free Base

>  <CAS> (2,488)
13523-86-9

>  <URL> (2,488)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,489)
2489

>  <Formula> (2,489)
C9H11NO2

>  <MolWeight> (2,489)
165.18914

>  <Cat> (2,489)
S4524

>  <Name> (2,489)
2-Ethoxybenzamide

>  <Synonyms> (2,489)
Ethenzamide

>  <Target> (2,489)
Immunology & Inflamm

>  <Form> (2,489)
Free Base

>  <CAS> (2,489)
938-73-8

>  <URL> (2,489)
http://www.selleckchem.com/products/2-ethoxybenzamide.html

$$$$

csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,490)
2490

>  <Formula> (2,490)
C8H15NO3

>  <MolWeight> (2,490)
173.2096

>  <Cat> (2,490)
S4534

>  <Name> (2,490)
6-Acetamidohexanoic acid

>  <Synonyms> (2,490)
6-Acetamidocaproic acid

>  <Target> (2,490)
Others

>  <Form> (2,490)
Free Base

>  <CAS> (2,490)
57-08-9

>  <URL> (2,490)
http://www.selleckchem.com/products/6-acetamidohexanoic-acid.html

$$$$

csChFnd80/10092410252D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,491)
2491

>  <Formula> (2,491)
C9H7NO

>  <MolWeight> (2,491)
145.15798

>  <Cat> (2,491)
S4547

>  <Name> (2,491)
8-Hydroxyquinoline

>  <Synonyms> (2,491)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (2,491)
Anti-infection

>  <Form> (2,491)
Free Base

>  <CAS> (2,491)
148-24-3

>  <URL> (2,491)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,492)
2492

>  <Formula> (2,492)
C11H9I3N2O4

>  <MolWeight> (2,492)
613.91357

>  <Cat> (2,492)
S4563

>  <Name> (2,492)
Diatrizoic acid

>  <Synonyms> (2,492)
Amidotrizoic acid, Diatrizoate

>  <Target> (2,492)
Others

>  <Form> (2,492)
Free Base

>  <CAS> (2,492)
117-96-4

>  <URL> (2,492)
http://www.selleckchem.com/products/diatrizoic-acid.html

$$$$

csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    4.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    5.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,493)
2493

>  <Formula> (2,493)
C9H10O3

>  <MolWeight> (2,493)
166.1739

>  <Cat> (2,493)
S4568

>  <Name> (2,493)
Ethylvanillin

>  <Synonyms> (2,493)
Ethylprotal, Bourbonal, Rhodiarome

>  <Target> (2,493)
Others

>  <Form> (2,493)
Free Base

>  <CAS> (2,493)
121-32-4

>  <URL> (2,493)
http://www.selleckchem.com/products/ethylvanillin.html

$$$$

csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.0397    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1244    2.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9154    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0470    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    3.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    2.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,494)
2494

>  <Formula> (2,494)
C6H10O6

>  <MolWeight> (2,494)
178.14

>  <Cat> (2,494)
S4676

>  <Name> (2,494)
Gluconolactone

>  <Synonyms> (2,494)
N/A

>  <Target> (2,494)
Others

>  <Form> (2,494)
Free Base

>  <CAS> (2,494)
90-80-2

>  <URL> (2,494)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/10092410252D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.6334    2.0933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    3.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    2.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    3.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8495    1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,495)
2495

>  <Formula> (2,495)
C4H10N2O4

>  <MolWeight> (2,495)
150.1332

>  <Cat> (2,495)
S4950

>  <Name> (2,495)
L(+)-Asparagine monohydrate

>  <Synonyms> (2,495)
N/A

>  <Target> (2,495)
Others

>  <Form> (2,495)
monohydrate

>  <CAS> (2,495)
5794-13-8

>  <URL> (2,495)
http://www.selleckchem.com/products/l-asparagine-monohydrate.html

$$$$

csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,496)
2496

>  <Formula> (2,496)
C4H9NO3

>  <MolWeight> (2,496)
119.11916

>  <Cat> (2,496)
S4951

>  <Name> (2,496)
L-Threonine

>  <Synonyms> (2,496)
N/A

>  <Target> (2,496)
Others

>  <Form> (2,496)
Free Base

>  <CAS> (2,496)
72-19-5

>  <URL> (2,496)
http://www.selleckchem.com/products/l-threonine.html

$$$$

csChFnd80/10092410252D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.2125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3314    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,497)
2497

>  <Formula> (2,497)
C4H7NO2S

>  <MolWeight> (2,497)
133.16888

>  <Cat> (2,497)
S4993

>  <Name> (2,497)
Timonacic

>  <Synonyms> (2,497)
Thiazolidine-4-carboxylic acid; Detoxepa; Hepalidine; 1,3-Thiazolidine-4-carboxylic acid

>  <Target> (2,497)
Others

>  <Form> (2,497)
Free Base

>  <CAS> (2,497)
444-27-9

>  <URL> (2,497)
http://www.selleckchem.com/products/timonacic.html

$$$$

csChFnd80/10092410252D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4767    2.8574    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,498)
2498

>  <Formula> (2,498)
C19H32BrNO2

>  <MolWeight> (2,498)
386.36688

>  <Cat> (2,498)
S5038

>  <Name> (2,498)
Valethamate Bromide

>  <Synonyms> (2,498)
Ediposin

>  <Target> (2,498)
Others

>  <Form> (2,498)
Bromide

>  <CAS> (2,498)
90-22-2

>  <URL> (2,498)
http://www.selleckchem.com/products/valethamate-bromide.html

$$$$

csChFnd80/10092410252D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    5.9375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7800    5.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,499)
2499

>  <Formula> (2,499)
C29H37N7O5S

>  <MolWeight> (2,499)
595.71298

>  <Cat> (2,499)
S5078

>  <Name> (2,499)
Osimertinib mesylate

>  <Synonyms> (2,499)
AZD9291 mesylate

>  <Target> (2,499)
EGFR

>  <Form> (2,499)
mesylate

>  <CAS> (2,499)
1421373-66-1

>  <URL> (2,499)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4858    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8521    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6337    3.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
  3 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,500)
2500

>  <Formula> (2,500)
C6H12O6

>  <MolWeight> (2,500)
180.15588

>  <Cat> (2,500)
S5176

>  <Name> (2,500)
Fructose

>  <Synonyms> (2,500)
Fruit sugar, levulose, D-fructofuranose, D-fructose, D-arabino-hexulose

>  <Target> (2,500)
Others

>  <Form> (2,500)
Free Base

>  <CAS> (2,500)
57-48-7

>  <URL> (2,500)
http://www.selleckchem.com/products/fructose.html

$$$$

csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
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 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,501)
2501

>  <Formula> (2,501)
C14H14O3

>  <MolWeight> (2,501)
230.25916

>  <Cat> (2,501)
S5177

>  <Name> (2,501)
Naproxen

>  <Synonyms> (2,501)
N/A

>  <Target> (2,501)
COX

>  <Form> (2,501)
Free Base

>  <CAS> (2,501)
22204-53-1

>  <URL> (2,501)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/10092410252D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.0999    5.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    4.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    5.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099    2.7040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    6.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    7.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    9.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    3.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1807    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6595    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597    0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    5.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    6.7049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873    7.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2122    6.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998    7.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
  9 13  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,502)
2502

>  <Formula> (2,502)
C18H30N2O4S

>  <MolWeight> (2,502)
370.5068

>  <Cat> (2,502)
S5179

>  <Name> (2,502)
Ropivacaine Mesilate

>  <Synonyms> (2,502)
Ropivacaine Mesylate

>  <Target> (2,502)
Others

>  <Form> (2,502)
Mesilate

>  <CAS> (2,502)
854056-07-8

>  <URL> (2,502)
http://www.selleckchem.com/products/ropivacaine-mesilate.html

$$$$

csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,503)
2503

>  <Formula> (2,503)
C6H10N2O5

>  <MolWeight> (2,503)
190.154

>  <Cat> (2,503)
S5301

>  <Name> (2,503)
Carglumic Acid

>  <Synonyms> (2,503)
Carbamylglutamic acid, Carbamino-L-glutamic acid, Ureidoglutaric acid, N-Carbamylglutamate

>  <Target> (2,503)
Others

>  <Form> (2,503)
Free Base

>  <CAS> (2,503)
1188-38-1

>  <URL> (2,503)
http://www.selleckchem.com/products/carglumic-acid.html

$$$$

csChFnd80/10092410252D

 56 58  0  0  0  0  0  0  0  0999 V2000
    6.8919    5.1898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8919    3.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    3.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3167    3.7898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3167    5.1898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1042    5.8898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6794    5.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    5.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    3.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794    3.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3724    6.0626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0075    5.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    4.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0075    3.2285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3724    2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    7.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849    8.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    7.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    6.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    1.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292    3.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    5.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    7.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794    7.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520    4.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544    9.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544    8.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4667    7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6792    8.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6792    9.5998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4667   10.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4667   11.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043    8.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1641    8.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5252    9.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7780    6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8917   10.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6161    3.2648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8286    2.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0411    3.2648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0411    4.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286    5.3648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6161    4.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450    2.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286    1.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8286    6.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2534    2.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2534    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2434    3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  1  0  0  0
 16 17  1  0  0  0  0
 12 18  1  1  0  0  0
 12 19  1  6  0  0  0
 13 20  1  1  0  0  0
 14 21  1  6  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  1  0  0  0
  3 26  1  1  0  0  0
  3 27  1  6  0  0  0
  4 28  1  1  0  0  0
  5 29  1  6  0  0  0
  6 30  1  1  0  0  0
  7 31  2  0  0  0  0
  1 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 30  1  0  0  0  0
 38 39  1  1  0  0  0
 34 40  1  1  0  0  0
 36 41  1  6  0  0  0
 41 42  1  0  0  0  0
 36 43  1  0  0  0  0
 37 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 45  1  0  0  0  0
 45 28  1  0  0  0  0
 45 51  1  1  0  0  0
 46 52  1  1  0  0  0
 49 53  1  6  0  0  0
 47 54  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (2,504)
2504

>  <Formula> (2,504)
C40H76N2O12

>  <MolWeight> (2,504)
777.03764

>  <Cat> (2,504)
S5328

>  <Name> (2,504)
Gamithromycin

>  <Synonyms> (2,504)
ML-1709460

>  <Target> (2,504)
Anti-infection

>  <Form> (2,504)
Free Base

>  <CAS> (2,504)
145435-72-9

>  <URL> (2,504)
http://www.selleckchem.com/products/gamithromycin.html

$$$$

csChFnd80/10092410252D

 53 57  0  0  0  0  0  0  0  0999 V2000
   12.7774   11.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7774   10.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3805   11.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1021   12.0512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200    9.7709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3703   10.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892   12.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9747   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145   12.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5266   13.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5581    8.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3845    9.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435   12.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0071   10.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9647   11.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6256    7.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9287    8.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0535   13.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6726   10.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0637    6.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060   12.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244   14.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1312    5.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3369   11.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121   13.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5693    3.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   11.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   13.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    2.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9399    3.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   12.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2364    2.7890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9350    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750    1.5037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9529    3.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    0.5716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2627    1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    4.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5533   12.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    0.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    5.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 41  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 26  1  1  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 36  1  0  0  0  0
 34 42  1  1  0  0  0
 35 40  2  0  0  0  0
 35 39  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  2  0  0  0  0
 46 51  2  0  0  0  0
 47 52  2  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Mol_ID> (2,505)
2505

>  <Formula> (2,505)
C32H38N4O12S3

>  <MolWeight> (2,505)
766.85872

>  <Cat> (2,505)
S5406

>  <Name> (2,505)
Sultamicillin Tosylate

>  <Synonyms> (2,505)
N/A

>  <Target> (2,505)
Anti-infection

>  <Form> (2,505)
Tosylate

>  <CAS> (2,505)
83105-70-8

>  <URL> (2,505)
http://www.selleckchem.com/products/sultamicillin-tosylate.html

$$$$

csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.2159    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    3.0831    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1078    4.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077    0.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5078    4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3080    4.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7080    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    5.5426    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,506)
2506

>  <Formula> (2,506)
C19H17N4NaO2S

>  <MolWeight> (2,506)
388.41865

>  <Cat> (2,506)
S5502

>  <Name> (2,506)
Ilaprazole sodium

>  <Synonyms> (2,506)
IY-81149 sodium

>  <Target> (2,506)
Proton Pump

>  <Form> (2,506)
Sodium Salt

>  <CAS> (2,506)
172152-50-0

>  <URL> (2,506)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/10092410252D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,507)
2507

>  <Formula> (2,507)
C3H7NO2

>  <MolWeight> (2,507)
89.09318

>  <Cat> (2,507)
S5526

>  <Name> (2,507)
¦Â-Alanine

>  <Synonyms> (2,507)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (2,507)
Others

>  <Form> (2,507)
Free Base

>  <CAS> (2,507)
107-95-9

>  <URL> (2,507)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,508)
2508

>  <Formula> (2,508)
C13H12Cl2O4

>  <MolWeight> (2,508)
303.13798

>  <Cat> (2,508)
S5561

>  <Name> (2,508)
Ethacrynic Acid

>  <Synonyms> (2,508)
N/A

>  <Target> (2,508)
Others

>  <Form> (2,508)
Free Base

>  <CAS> (2,508)
58-54-8

>  <URL> (2,508)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,509)
2509

>  <Formula> (2,509)
C12H12ClN

>  <MolWeight> (2,509)
205.68338

>  <Cat> (2,509)
S5604

>  <Name> (2,509)
Diphenylamine Hydrochloride

>  <Synonyms> (2,509)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (2,509)
Others

>  <Form> (2,509)
Hydrochloride

>  <CAS> (2,509)
537-67-7

>  <URL> (2,509)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    6.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    5.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910    1.4412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,510)
2510

>  <Formula> (2,510)
C19H24ClNO

>  <MolWeight> (2,510)
317.85296

>  <Cat> (2,510)
S5656

>  <Name> (2,510)
Diphenylpyraline hydrochloride

>  <Synonyms> (2,510)
N/A

>  <Target> (2,510)
Histamine Receptor

>  <Form> (2,510)
hydrochloride

>  <CAS> (2,510)
132-18-3

>  <URL> (2,510)
http://www.selleckchem.com/products/diphenylpyraline-hydrochloride.html

$$$$

csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,511)
2511

>  <Formula> (2,511)
C17H18N3NaO3S

>  <MolWeight> (2,511)
367.39789

>  <Cat> (2,511)
S5658

>  <Name> (2,511)
Omeprazole Sodium

>  <Synonyms> (2,511)
N/A

>  <Target> (2,511)
Proton Pump

>  <Form> (2,511)
Sodium Salt

>  <CAS> (2,511)
95510-70-6

>  <URL> (2,511)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1783    1.4139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,512)
2512

>  <Formula> (2,512)
C20H32ClNO2

>  <MolWeight> (2,512)
353.92658

>  <Cat> (2,512)
S5665

>  <Name> (2,512)
Drofenine Hydrochloride

>  <Synonyms> (2,512)
N/A

>  <Target> (2,512)
Others

>  <Form> (2,512)
hydrochloride

>  <CAS> (2,512)
548-66-3

>  <URL> (2,512)
http://www.selleckchem.com/products/drofenine-hydrochloride.html

$$$$

csChFnd80/10092410252D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2935    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    4.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335    4.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1576    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.4441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,513)
2513

>  <Formula> (2,513)
C16H26ClNO3

>  <MolWeight> (2,513)
315.83554

>  <Cat> (2,513)
S5666

>  <Name> (2,513)
Moxisylyte hydrochloride

>  <Synonyms> (2,513)
thymoxamine hydrochloride

>  <Target> (2,513)
Adrenergic Receptor

>  <Form> (2,513)
hydrochloride

>  <CAS> (2,513)
964-52-3

>  <URL> (2,513)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,514)
2514

>  <Formula> (2,514)
C18H24ClNO3

>  <MolWeight> (2,514)
337.84106

>  <Cat> (2,514)
S5669

>  <Name> (2,514)
Isoxsuprine hydrochloride

>  <Synonyms> (2,514)
N/A

>  <Target> (2,514)
Adrenergic Receptor

>  <Form> (2,514)
hydrochloride

>  <CAS> (2,514)
579-56-6

>  <URL> (2,514)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.4294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,515)
2515

>  <Formula> (2,515)
C16H21Cl2N3

>  <MolWeight> (2,515)
326.26404

>  <Cat> (2,515)
S5670

>  <Name> (2,515)
Chloropyramine hydrochloride

>  <Synonyms> (2,515)
Halopyramine hydrochloride

>  <Target> (2,515)
Histamine Receptor

>  <Form> (2,515)
hydrochloride

>  <CAS> (2,515)
6170-42-9

>  <URL> (2,515)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/10092410252D

 76 79  0  0  0  0  0  0  0  0999 V2000
    4.8925    7.2811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2811    7.2811    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.9766    8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991    9.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    8.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    9.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088   10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    9.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    8.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   12.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   12.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    9.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966    6.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6692    7.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9847    7.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    8.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3728    7.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    8.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7609    8.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8336    8.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1491    8.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2217    9.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5372    8.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6099    9.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9253    9.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9980   10.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3134    9.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3861   10.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7013   10.1542    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    4.1900    6.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    5.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    4.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1020   10.1542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.8072    8.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0791    7.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1629    8.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2599    7.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9626    6.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.2592    5.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7993   11.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5960   13.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8907   15.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6150   16.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8134   16.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1173   17.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119    5.8296    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   24.6099    7.6525    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 36 37  2  0  0  0  0
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 38 44  1  0  0  0  0
  8  9  1  0  0  0  0
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 20 21  1  0  0  0  0
 19 46  2  0  0  0  0
  1  2  1  0  0  0  0
 26 47  2  0  0  0  0
 31 48  1  0  0  0  0
 21 22  1  0  0  0  0
  9 10  2  0  0  0  0
 22 23  2  0  0  0  0
 31 50  1  0  0  0  0
 48 49  1  0  0  0  0
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 10  5  1  0  0  0  0
 23 24  1  0  0  0  0
 51 52  2  0  0  0  0
  2  3  1  0  0  0  0
 52 53  1  0  0  0  0
 24 25  1  0  0  0  0
 53 54  2  0  0  0  0
  8 11  1  0  0  0  0
 54 55  1  0  0  0  0
 25 26  1  0  0  0  0
 55 56  2  0  0  0  0
 56 51  1  0  0  0  0
  3  4  1  0  0  0  0
 55 57  1  0  0  0  0
 26 27  1  0  0  0  0
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 11 12  1  0  0  0  0
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 31 61  1  0  0  0  0
 28 29  1  0  0  0  0
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  9 13  1  0  0  0  0
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 29 30  1  0  0  0  0
 63 64  1  0  0  0  0
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 30 31  1  0  0  0  0
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 13 14  1  0  0  0  0
 66 67  2  0  0  0  0
  1 32  1  6  0  0  0
 67 68  1  0  0  0  0
 68 63  2  0  0  0  0
  5  6  2  0  0  0  0
 66 69  1  0  0  0  0
  2 33  1  0  0  0  0
 67 70  1  0  0  0  0
  2 15  1  0  0  0  0
 70 71  1  0  0  0  0
 32 34  1  0  0  0  0
 69 72  1  0  0  0  0
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 34 35  2  0  0  0  0
 73 74  1  0  0  0  0
 15 16  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,516)
2516

>  <Formula> (2,516)
C58H80Cl2N2O14

>  <MolWeight> (2,516)
1100.1668

>  <Cat> (2,516)
S5673

>  <Name> (2,516)
Mivacurium chloride

>  <Synonyms> (2,516)
N/A

>  <Target> (2,516)
Others

>  <Form> (2,516)
chloride

>  <CAS> (2,516)
106861-44-3

>  <URL> (2,516)
http://www.selleckchem.com/products/mivacurium-chloride.html

$$$$

csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,517)
2517

>  <Formula> (2,517)
C6H7N5O3

>  <MolWeight> (2,517)
197.15148

>  <Cat> (2,517)
S5677

>  <Name> (2,517)
Xanthopterin Hydrate

>  <Synonyms> (2,517)
N/A

>  <Target> (2,517)
Others

>  <Form> (2,517)
Hydrate

>  <CAS> (2,517)
5979-01-1

>  <URL> (2,517)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.2886    9.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    7.9130    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.5010   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.2130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5010    7.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    9.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8637    9.3130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6157    8.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   10.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    7.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    9.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   10.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0761    5.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687   10.4213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    1.4771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428    1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621    1.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0198    2.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 26  1  1  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  6  0  0  0
  8 10  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,518)
2518

>  <Formula> (2,518)
C20H24N2O6S

>  <MolWeight> (2,518)
420.47936

>  <Cat> (2,518)
S5679

>  <Name> (2,518)
Dolasetron Mesylate

>  <Synonyms> (2,518)
Anzemet hydrate

>  <Target> (2,518)
5-HT Receptor

>  <Form> (2,518)
Mesylate

>  <CAS> (2,518)
115956-13-3

>  <URL> (2,518)
http://www.selleckchem.com/products/dolasetron-mesylate.html

$$$$

csChFnd80/10092410252D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,519)
2519

>  <Formula> (2,519)
C19H32O2

>  <MolWeight> (2,519)
292.45618

>  <Cat> (2,519)
S5682

>  <Name> (2,519)
Methyl linolenate

>  <Synonyms> (2,519)
Linolenic acid methyl ester, Methyl alpha-linolenate

>  <Target> (2,519)
Others

>  <Form> (2,519)
Free Base

>  <CAS> (2,519)
301-00-8

>  <URL> (2,519)
http://www.selleckchem.com/products/methyl-linolenate.html

$$$$

csChFnd80/10092410252D

 37 34  0  0  0  0  0  0  0  0999 V2000
   15.2177    9.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0079   10.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   10.2497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2046    8.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929    9.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6465    9.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9869    7.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7772    8.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5805   10.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   12.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647    7.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   13.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
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 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,520)
2520

>  <Formula> (2,520)
C22H40N2O12S

>  <MolWeight> (2,520)
556.6242

>  <Cat> (2,520)
S5683

>  <Name> (2,520)
Isoproterenol sulfate dihydrate

>  <Synonyms> (2,520)
N/A

>  <Target> (2,520)
Adrenergic Receptor

>  <Form> (2,520)
dihydrate

>  <CAS> (2,520)
299-95-6

>  <URL> (2,520)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    4.8783    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2883    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 16 21  1  1  0  0  0
 16 18  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,521)
2521

>  <Formula> (2,521)
C22H29FO4

>  <MolWeight> (2,521)
376.4616632

>  <Cat> (2,521)
S5685

>  <Name> (2,521)
Desoximetasone

>  <Synonyms> (2,521)
Desoxymethasone, Desoximetasonum

>  <Target> (2,521)
Glucocorticoid Recep

>  <Form> (2,521)
Free Base

>  <CAS> (2,521)
382-67-2

>  <URL> (2,521)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,522)
2522

>  <Formula> (2,522)
C15H14O3

>  <MolWeight> (2,522)
242.26986

>  <Cat> (2,522)
S5692

>  <Name> (2,522)
Mexenone

>  <Synonyms> (2,522)
Benzophenone-10

>  <Target> (2,522)
Others

>  <Form> (2,522)
Free Base

>  <CAS> (2,522)
1641-17-4

>  <URL> (2,522)
http://www.selleckchem.com/products/mexenone.html

$$$$

csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,523)
2523

>  <Formula> (2,523)
C15H23ClN2O

>  <MolWeight> (2,523)
282.80892

>  <Cat> (2,523)
S5693

>  <Name> (2,523)
Levomilnacipran Hydrochloride

>  <Synonyms> (2,523)
N/A

>  <Target> (2,523)
5-HT Receptor

>  <Form> (2,523)
Hydrochloride

>  <CAS> (2,523)
175131-60-9

>  <URL> (2,523)
http://www.selleckchem.com/products/levomilnacipran-hydrochloride.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,524)
2524

>  <Formula> (2,524)
C61H93N19O15S

>  <MolWeight> (2,524)
1364.57442

>  <Cat> (2,524)
S5695

>  <Name> (2,524)
Icatibant Acetate

>  <Synonyms> (2,524)
N/A

>  <Target> (2,524)
Others

>  <Form> (2,524)
Acetate

>  <CAS> (2,524)
138614-30-9

>  <URL> (2,524)
http://www.selleckchem.com/products/icatibant-acetate.html

$$$$

csChFnd80/10092410252D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,525)
2525

>  <Formula> (2,525)
C23H33IN2O

>  <MolWeight> (2,525)
480.42539

>  <Cat> (2,525)
S5697

>  <Name> (2,525)
Isopropamide Iodide

>  <Synonyms> (2,525)
N/A

>  <Target> (2,525)
Others

>  <Form> (2,525)
Iodide

>  <CAS> (2,525)
71-81-8

>  <URL> (2,525)
http://www.selleckchem.com/products/isopropamide-Iodide.html

$$$$

csChFnd80/10092410252D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,526)
2526

>  <Formula> (2,526)
C19H24N2O6

>  <MolWeight> (2,526)
376.40366

>  <Cat> (2,526)
S5698

>  <Name> (2,526)
Ketorolac tromethamine salt

>  <Synonyms> (2,526)
N/A

>  <Target> (2,526)
COX

>  <Form> (2,526)
tromethamine salt

>  <CAS> (2,526)
74103-07-4

>  <URL> (2,526)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
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   14.5443    3.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.1281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9143    5.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4894    5.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1194    3.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945    3.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    4.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  6  0  0  0
 10  3  1  0  0  0  0
  4  7  1  0  0  0  0
 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
  9  5  2  0  0  0  0
 14  6  1  0  0  0  0
  8 13  1  1  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
 12 19  1  0  0  0  0
 22 13  1  0  0  0  0
 14 23  1  1  0  0  0
 19 20  1  0  0  0  0
 19 25  1  6  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
 21 28  1  1  0  0  0
 24 22  1  0  0  0  0
 24 26  1  6  0  0  0
 29 27  1  0  0  0  0
 15 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,527)
2527

>  <Formula> (2,527)
C23H36O7

>  <MolWeight> (2,527)
424.52774

>  <Cat> (2,527)
S5713

>  <Name> (2,527)
Pravastatin

>  <Synonyms> (2,527)
N/A

>  <Target> (2,527)
HMG-CoA Reductase

>  <Form> (2,527)
Free Base

>  <CAS> (2,527)
81093-37-0

>  <URL> (2,527)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/10092410252D

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9799    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405    5.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1784    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1565    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8914    6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8257    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822    4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1603    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606    5.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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  3  7  2  0  0  0  0
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  4 10  1  0  0  0  0
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  5  7  1  0  0  0  0
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  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
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 12 20  2  0  0  0  0
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 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (2,528)
2528

>  <Formula> (2,528)
C33H35FN2O5

>  <MolWeight> (2,528)
558.6398032

>  <Cat> (2,528)
S5715

>  <Name> (2,528)
atorvastatin

>  <Synonyms> (2,528)
N/A

>  <Target> (2,528)
HMG-CoA Reductase

>  <Form> (2,528)
Free Base

>  <CAS> (2,528)
110862-48-1

>  <URL> (2,528)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8459    5.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    6.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    6.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650    5.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    7.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    5.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    7.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    3.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    6.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    8.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    2.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9027    6.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1144    5.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,529)
2529

>  <Formula> (2,529)
C22H24N2O2

>  <MolWeight> (2,529)
348.43816

>  <Cat> (2,529)
S5718

>  <Name> (2,529)
Acrivastine

>  <Synonyms> (2,529)
N/A

>  <Target> (2,529)
Histamine Receptor

>  <Form> (2,529)
Free Base

>  <CAS> (2,529)
87848-99-5

>  <URL> (2,529)
http://www.selleckchem.com/products/acrivastine.html

$$$$

csChFnd80/10092410252D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.8908    2.7245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908    4.1706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2916    2.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0159    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916    4.1706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.8782    8.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908    5.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,530)
2530

>  <Formula> (2,530)
C13H12N5NaO5S2

>  <MolWeight> (2,530)
405.38465

>  <Cat> (2,530)
S5719

>  <Name> (2,530)
Ceftizoxime sodium

>  <Synonyms> (2,530)
N/A

>  <Target> (2,530)
Anti-infection

>  <Form> (2,530)
Sodium Salt

>  <CAS> (2,530)
68401-82-1

>  <URL> (2,530)
http://www.selleckchem.com/products/ceftizoxime-sodium.html

$$$$

csChFnd80/10092410252D

 60 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    3.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    2.4241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4193    3.7885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6189    3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    3.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7617    3.3755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4440    1.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2313    8.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1818   12.7501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4710   13.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4043   12.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6922   11.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3186   11.3503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9746   13.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2714   10.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5498   13.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3322   12.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250   13.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9074   12.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0326   14.5604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329   14.5735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047   11.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4897   12.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877   11.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743   10.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   11.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   12.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   13.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1148   10.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3572    4.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972    5.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263    6.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7354    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2015    5.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9606    8.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2697    8.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4213    8.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8196    6.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1288    6.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9171    5.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 28  1  0  0  0  0
  5  4  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  7  8  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 15  1  0  0  0  0
 31 33  1  0  0  0  0
  6  5  1  0  0  0  0
 31 34  1  0  0  0  0
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  7  9  2  0  0  0  0
  4  6  1  0  0  0  0
  8 10  1  0  0  0  0
 32 37  2  0  0  0  0
 35 36  2  0  0  0  0
 36 39  1  0  0  0  0
 38 37  1  0  0  0  0
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 10  2  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 14  1  0  0  0  0
 19 20  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  1  3  1  0  0  0  0
 35 44  1  0  0  0  0
 14 44  1  1  0  0  0
 10 11  2  0  0  0  0
 17 45  1  6  0  0  0
 10 12  2  0  0  0  0
  2  1  1  0  0  0  0
 45 46  2  0  0  0  0
 20 21  1  0  0  0  0
 45 47  1  0  0  0  0
 21 22  1  0  0  0  0
 16 48  1  0  0  0  0
 22 23  1  0  0  0  0
 48 49  1  0  0  0  0
 23 19  1  0  0  0  0
 48 50  2  0  0  0  0
  2 13  1  0  0  0  0
 49 51  1  0  0  0  0
 19 24  1  0  0  0  0
 51 52  1  0  0  0  0
 25 52  1  0  0  0  0
  3  2  1  0  0  0  0
 52 53  2  0  0  0  0
 23 25  1  0  0  0  0
 49 54  1  1  0  0  0
 19 26  1  1  0  0  0
 23 27  1  6  0  0  0
  5 47  1  6  0  0  0
  5  7  1  1  0  0  0
  4 55  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,531)
2531

>  <Formula> (2,531)
C38H46F4N6O9S

>  <MolWeight> (2,531)
838.8652528

>  <Cat> (2,531)
S5720

>  <Name> (2,531)
Glecaprevir

>  <Synonyms> (2,531)
N/A

>  <Target> (2,531)
HCV Protease

>  <Form> (2,531)
Free Base

>  <CAS> (2,531)
1365970-03-1

>  <URL> (2,531)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/10092410252D

 23 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7308    3.6498    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7308    2.1185    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.6579    5.3269    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,532)
2532

>  <Formula> (2,532)
C10H12CaN2Na2O8

>  <MolWeight> (2,532)
374.26842

>  <Cat> (2,532)
S5721

>  <Name> (2,532)
edetate calcium disodium

>  <Synonyms> (2,532)
EDTA calcium disodium

>  <Target> (2,532)
Others

>  <Form> (2,532)
disodium salt

>  <CAS> (2,532)
62-33-9

>  <URL> (2,532)
http://www.selleckchem.com/products/edetate-calcium-disodium.html

$$$$

csChFnd80/10092410252D

 45 49  0  0  0  0  0  0  0  0999 V2000
    6.7000    3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    2.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4117    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967    5.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2415    4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2614    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6094    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7760    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9844    2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9844    6.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8177    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7760    5.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8177    2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186    4.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0221    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2185    3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  2  0  0  0  0
 13 44  1  0  0  0  0
  4 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,533)
2533

>  <Formula> (2,533)
C36H32N2O7

>  <MolWeight> (2,533)
604.64848

>  <Cat> (2,533)
S5722

>  <Name> (2,533)
Oxantel Pamoate

>  <Synonyms> (2,533)
N/A

>  <Target> (2,533)
Anti-infection

>  <Form> (2,533)
pamoate salt

>  <CAS> (2,533)
68813-55-8

>  <URL> (2,533)
http://www.selleckchem.com/products/oxantel-pamoate.html

$$$$

csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
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  5 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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 16 21  2  0  0  0  0
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M  END
>  <Mol_ID> (2,534)
2534

>  <Formula> (2,534)
C15H12I3NO4

>  <MolWeight> (2,534)
650.97349

>  <Cat> (2,534)
S5726

>  <Name> (2,534)
Triiodothyronine

>  <Synonyms> (2,534)
T3

>  <Target> (2,534)
Others

>  <Form> (2,534)
Free Base

>  <CAS> (2,534)
 6893-02-3

>  <URL> (2,534)
http://www.selleckchem.com/products/triiodothyronine.html

$$$$

csChFnd80/10092410252D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,535)
2535

>  <Formula> (2,535)
C13H16N2

>  <MolWeight> (2,535)
200.27954

>  <Cat> (2,535)
S5727

>  <Name> (2,535)
Tetryzoline

>  <Synonyms> (2,535)
Tetrahydrozoline

>  <Target> (2,535)
Adrenergic Receptor

>  <Form> (2,535)
Free Base

>  <CAS> (2,535)
84-22-0

>  <URL> (2,535)
http://www.selleckchem.com/products/tetryzoline.html

$$$$

csChFnd80/10092410252D

 19 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,536)
2536

>  <Formula> (2,536)
C12H19ClN2O4

>  <MolWeight> (2,536)
290.74326

>  <Cat> (2,536)
S5734

>  <Name> (2,536)
Midodrine hydrochloride

>  <Synonyms> (2,536)
N/A

>  <Target> (2,536)
Adrenergic Receptor

>  <Form> (2,536)
Hydrochloride

>  <CAS> (2,536)
43218-56-0

>  <URL> (2,536)
http://www.selleckchem.com/products/midodrine-hydrochloride.html

$$$$

csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,537)
2537

>  <Formula> (2,537)
C12H18N2O4

>  <MolWeight> (2,537)
254.28232

>  <Cat> (2,537)
S5735

>  <Name> (2,537)
Midodrine

>  <Synonyms> (2,537)
N/A

>  <Target> (2,537)
Adrenergic Receptor

>  <Form> (2,537)
Free Base

>  <CAS> (2,537)
42794-76-3

>  <URL> (2,537)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/10092410252D

 66 71  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,538)
2538

>  <Formula> (2,538)
C48H56N6O8S2

>  <MolWeight> (2,538)
909.12364

>  <Cat> (2,538)
S5736

>  <Name> (2,538)
Benzathine penicilline

>  <Synonyms> (2,538)
benzathine penicillin G

>  <Target> (2,538)
Anti-infection

>  <Form> (2,538)
Free Base

>  <CAS> (2,538)
1538-09-6 

>  <URL> (2,538)
http://www.selleckchem.com/products/benzathine-penicilline.html

$$$$

csChFnd80/10092410252D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
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  3  4  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,539)
2539

>  <Formula> (2,539)
C20H24Cl2N2O3

>  <MolWeight> (2,539)
411.32216

>  <Cat> (2,539)
S5737

>  <Name> (2,539)
Diclofenac Epolamine

>  <Synonyms> (2,539)
DHEP, DIEP, diclofenac hydroxyethylpyrrolidine

>  <Target> (2,539)
Immunology & Inflamm

>  <Form> (2,539)
Epolamine

>  <CAS> (2,539)
119623-66-4

>  <URL> (2,539)
http://www.selleckchem.com/products/diclofenac-epolamine.html

$$$$

csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9801    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8438    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209    2.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1264    2.1536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8438    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2095    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.1028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0589    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1723    3.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3712    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  9  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  3  2  0  0  0  0
  9 28  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 29  1  0  0  0  0
 20 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
  7  4  1  0  0  0  0
 23 20  2  0  0  0  0
  2  5  1  0  0  0  0
  6 30  1  1  0  0  0
  5 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,540)
2540

>  <Formula> (2,540)
C22H25F2NO4

>  <MolWeight> (2,540)
405.4350064

>  <Cat> (2,540)
S5739

>  <Name> (2,540)
Nebivolol

>  <Synonyms> (2,540)
Bystolic

>  <Target> (2,540)
Adrenergic Receptor

>  <Form> (2,540)
Free Base

>  <CAS> (2,540)
118457-14-0

>  <URL> (2,540)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/10092410252D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.8496    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  2  0  0  0  0
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 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
  6  3  1  0  0  0  0
 14  8  1  0  0  0  0
 20 12  1  0  0  0  0
 19 17  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
  7 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,541)
2541

>  <Formula> (2,541)
C19H24N2O

>  <MolWeight> (2,541)
296.40666

>  <Cat> (2,541)
S5740

>  <Name> (2,541)
Palonosetron

>  <Synonyms> (2,541)
RS25259, RS 25259 197

>  <Target> (2,541)
5-HT Receptor

>  <Form> (2,541)
Free Base

>  <CAS> (2,541)
135729-61-2 

>  <URL> (2,541)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.7366    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3645    3.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8811    2.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    5.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8710    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
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  9 15  1  0  0  0  0
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 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,542)
2542

>  <Formula> (2,542)
C21H25N3O2S

>  <MolWeight> (2,542)
383.5071

>  <Cat> (2,542)
S5741

>  <Name> (2,542)
Quetiapine

>  <Synonyms> (2,542)
N/A

>  <Target> (2,542)
Others

>  <Form> (2,542)
Free Base

>  <CAS> (2,542)
111974-69-7

>  <URL> (2,542)
http://www.selleckchem.com/products/quetiapine.html

$$$$

csChFnd80/10092410252D

 44 42  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  6  9  1  0  0  0  0
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 13 15  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
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 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,543)
2543

>  <Formula> (2,543)
C26H52N6O11S

>  <MolWeight> (2,543)
656.78968

>  <Cat> (2,543)
S5742

>  <Name> (2,543)
Deferoxamine mesylate

>  <Synonyms> (2,543)
desferrioxamine B

>  <Target> (2,543)
Others

>  <Form> (2,543)
mesylate

>  <CAS> (2,543)
138-14-7

>  <URL> (2,543)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/10092410252D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,544)
2544

>  <Formula> (2,544)
C18H30O2

>  <MolWeight> (2,544)
278.4296

>  <Cat> (2,544)
S5743

>  <Name> (2,544)
¦Ã-Linolenic acid

>  <Synonyms> (2,544)
N/A

>  <Target> (2,544)
Others

>  <Form> (2,544)
Free Base

>  <CAS> (2,544)
506-26-3

>  <URL> (2,544)
http://www.selleckchem.com/products/linolenic-acid.html

$$$$

csChFnd80/10092410252D

 32 26  0  0  0  0  0  0  0  0999 V2000
   11.8736    0.3646    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0292    6.4433    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5079    6.4053    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1383    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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    7.0374    4.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    4.2814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4622    4.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6746    4.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8869    4.9814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2497    2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6746    2.8814    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 15  1  0  0  0  0
  5 13  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
  5 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 11 21  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 11 25  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
  8 29  1  0  0  0  0
A   32
xH2O
M  END
>  <Mol_ID> (2,545)
2545

>  <Formula> (2,545)
C14H18CaN3Na3O10R

>  <MolWeight> (2,545)
497.35413

>  <Cat> (2,545)
S5746

>  <Name> (2,545)
pentetate calcium trisodium hydrate

>  <Synonyms> (2,545)
Ca-DTPA

>  <Target> (2,545)
Others

>  <Form> (2,545)
trisodium hydrate

>  <CAS> (2,545)
207226-35-5

>  <URL> (2,545)
http://www.selleckchem.com/products/pentetate-calcium-trisodium-hydrate.html

$$$$

csChFnd80/10092410252D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.0663    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6414    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6482    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
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 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,546)
2546

>  <Formula> (2,546)
C16H22N2O6S

>  <MolWeight> (2,546)
370.42068

>  <Cat> (2,546)
S5747

>  <Name> (2,546)
Morantel tartrate

>  <Synonyms> (2,546)
CP-12009-18 tartrate, UK 296418 tartrate

>  <Target> (2,546)
AChR

>  <Form> (2,546)
tartrate

>  <CAS> (2,546)
26155-31-7

>  <URL> (2,546)
http://www.selleckchem.com/products/morantel-tartrate.html

$$$$

csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    4.8764    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
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 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,547)
2547

>  <Formula> (2,547)
C17H19ClN2S

>  <MolWeight> (2,547)
318.86416

>  <Cat> (2,547)
S5749

>  <Name> (2,547)
Chlorpromazine

>  <Synonyms> (2,547)
N/A

>  <Target> (2,547)
Others

>  <Form> (2,547)
Free Base

>  <CAS> (2,547)
50-53-3

>  <URL> (2,547)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4408    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    5.5998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6277    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    3.0543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,548)
2548

>  <Formula> (2,548)
C8H12ClNO3

>  <MolWeight> (2,548)
205.63878

>  <Cat> (2,548)
S5750

>  <Name> (2,548)
DL-Norepinephrine hydrochloride

>  <Synonyms> (2,548)
noradrenaline hydrochloride

>  <Target> (2,548)
Adrenergic Receptor

>  <Form> (2,548)
hydrochloride

>  <CAS> (2,548)
55-27-6

>  <URL> (2,548)
http://www.selleckchem.com/products/dl-norepinephrine-hydrochloride.html

$$$$

csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1938    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    0.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    0.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,549)
2549

>  <Formula> (2,549)
C12H12N2

>  <MolWeight> (2,549)
184.23708

>  <Cat> (2,549)
S5752

>  <Name> (2,549)
Abametapir

>  <Synonyms> (2,549)
HA-44, BRN 0123183

>  <Target> (2,549)
Others

>  <Form> (2,549)
Free Base

>  <CAS> (2,549)
1762-34-1

>  <URL> (2,549)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/10092410252D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.9900    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    2.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    5.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    5.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    3.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    7.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7311    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7311    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
  8 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
 10 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 17 29  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,550)
2550

>  <Formula> (2,550)
C24H19FN2O3

>  <MolWeight> (2,550)
402.4176632

>  <Cat> (2,550)
S5753

>  <Name> (2,550)
Setipiprant(ACT-129968, KYTH-105)

>  <Synonyms> (2,550)
N/A

>  <Target> (2,550)
Immunology & Inflamm

>  <Form> (2,550)
Free Base

>  <CAS> (2,550)
866460-33-5

>  <URL> (2,550)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/10092410252D

 21 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,551)
2551

>  <Formula> (2,551)
C19H38O2

>  <MolWeight> (2,551)
298.50382

>  <Cat> (2,551)
S5756

>  <Name> (2,551)
Methyl Stearate

>  <Synonyms> (2,551)
Methyl Octadecanoate, Stearic Acid methyl ester

>  <Target> (2,551)
Others

>  <Form> (2,551)
Free Base

>  <CAS> (2,551)
112-61-8

>  <URL> (2,551)
http://www.selleckchem.com/products/methyl-stearate.html

$$$$

csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,552)
2552

>  <Formula> (2,552)
C10H12O2

>  <MolWeight> (2,552)
164.20108

>  <Cat> (2,552)
S5757

>  <Name> (2,552)
Isoeugenol

>  <Synonyms> (2,552)
4-Propenylguaiacol

>  <Target> (2,552)
Anti-infection

>  <Form> (2,552)
Free Base

>  <CAS> (2,552)
97-54-1

>  <URL> (2,552)
http://www.selleckchem.com/products/isoeugenol.html

$$$$

csChFnd80/10092410252D

 21 20  0  0  0  0  0  0  0  0999 V2000
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,553)
2553

>  <Formula> (2,553)
C19H34O2

>  <MolWeight> (2,553)
294.47206

>  <Cat> (2,553)
S5759

>  <Name> (2,553)
Methyl linoleate

>  <Synonyms> (2,553)
Linoleic acid methyl ester

>  <Target> (2,553)
Others

>  <Form> (2,553)
Free Base

>  <CAS> (2,553)
112-63-0

>  <URL> (2,553)
http://www.selleckchem.com/products/methyl-linoleate.html

$$$$

csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,554)
2554

>  <Formula> (2,554)
C6H8O7

>  <MolWeight> (2,554)
192.12352

>  <Cat> (2,554)
S5761

>  <Name> (2,554)
Citric acid

>  <Synonyms> (2,554)
N/A

>  <Target> (2,554)
Others

>  <Form> (2,554)
Free Base

>  <CAS> (2,554)
77-92-9

>  <URL> (2,554)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/10092410252D

 21 20  0  0  0  0  0  0  0  0999 V2000
    9.6877    8.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    9.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8935    9.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    8.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1045    8.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3154    9.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    8.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5266    8.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7375    8.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9483    8.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7375   10.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    8.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,555)
2555

>  <Formula> (2,555)
C19H36O2

>  <MolWeight> (2,555)
296.48794

>  <Cat> (2,555)
S5762

>  <Name> (2,555)
Methyl Oleate

>  <Synonyms> (2,555)
oleic acid methyl ester, Methyl cis-9-Octadecenoate

>  <Target> (2,555)
Others

>  <Form> (2,555)
Free Base

>  <CAS> (2,555)
112-62-9

>  <URL> (2,555)
http://www.selleckchem.com/products/methyl-oleate.html

$$$$

csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    4.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
>  <Mol_ID> (2,556)
2556

>  <Formula> (2,556)
C6H12O6

>  <MolWeight> (2,556)
180.15588

>  <Cat> (2,556)
S5763

>  <Name> (2,556)
D-Mannose

>  <Synonyms> (2,556)
N/A

>  <Target> (2,556)
Others

>  <Form> (2,556)
Free Base

>  <CAS> (2,556)
3458-28-4

>  <URL> (2,556)
http://www.selleckchem.com/products/d-mannose.html

$$$$

csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
    6.0967    2.8110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3182    3.5139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8919    3.5139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0855    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    4.9085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6456    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    2.8110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9085    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    0.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6456    5.3324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1133    5.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294    6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4543    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    1.4056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4599    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    6.6766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1133    7.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4752    6.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1716    7.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9214    8.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3047    8.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    9.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252    7.5244    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1133    4.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294    2.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4272    7.5319    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.0453    5.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (2,557)
2557

>  <Formula> (2,557)
C24H33NaO5

>  <MolWeight> (2,557)
424.50559

>  <Cat> (2,557)
S5765

>  <Name> (2,557)
Sodium Dehydrocholate

>  <Synonyms> (2,557)
N/A

>  <Target> (2,557)
Others

>  <Form> (2,557)
Free Base

>  <CAS> (2,557)
145-41-5

>  <URL> (2,557)
http://www.selleckchem.com/products/sodium-dehydrocholate.html

$$$$

csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
   17.0406    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.6834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.9080    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2774    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 14 23  2  0  0  0  0
 18 23  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
 26 27  1  0  0  0  0
 20 26  1  0  0  0  0
 17 28  1  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,558)
2558

>  <Formula> (2,558)
C19H27N5O4

>  <MolWeight> (2,558)
389.44878

>  <Cat> (2,558)
S5766

>  <Name> (2,558)
Alfuzosin

>  <Synonyms> (2,558)
N/A

>  <Target> (2,558)
Adrenergic Receptor

>  <Form> (2,558)
Free Base

>  <CAS> (2,558)
81403-80-7

>  <URL> (2,558)
http://www.selleckchem.com/products/alfuzosin.html

$$$$

csChFnd80/10092410252D

 39 39  0  0  0  0  0  0  0  0999 V2000
   18.1773    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3897    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3275    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7524    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6902    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9648    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9027    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2653    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3897    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3275    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6021    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7524    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1151    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2774    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
 28  1  1  0  0  0  0
 29  1  1  0  0  0  0
  2  6  1  0  0  0  0
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 20  3  1  0  0  0  0
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 11  5  1  0  0  0  0
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 13  7  1  0  0  0  0
  7 22  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 25  9  1  0  0  0  0
  9 14  2  0  0  0  0
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 16 13  1  0  0  0  0
 14 19  1  0  0  0  0
 27 14  1  0  0  0  0
 15 16  2  0  0  0  0
 24 16  1  0  0  0  0
 19 24  2  0  0  0  0
 34 21  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 22  1  0  0  0  0
 32 25  1  0  0  0  0
 38 27  1  0  0  0  0
 30 32  1  0  0  0  0
 33 30  1  0  0  0  0
 31 33  1  0  0  0  0
 39 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,559)
2559

>  <Formula> (2,559)
C30H53N3O6

>  <MolWeight> (2,559)
551.75832

>  <Cat> (2,559)
S5767

>  <Name> (2,559)
Aliskiren

>  <Synonyms> (2,559)
N/A

>  <Target> (2,559)
Others

>  <Form> (2,559)
Free Base

>  <CAS> (2,559)
173334-57-1

>  <URL> (2,559)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6396    3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9190    4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
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 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  2  0  0  0  0
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 21  7  1  0  0  0  0
 21 22  1  0  0  0  0
  6  4  1  0  0  0  0
 11 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,560)
2560

>  <Formula> (2,560)
C17H22BrNO4

>  <MolWeight> (2,560)
384.26488

>  <Cat> (2,560)
S5768

>  <Name> (2,560)
Fenoterol hydrobromide

>  <Synonyms> (2,560)
Phenoterol hydrobromide

>  <Target> (2,560)
Adrenergic Receptor

>  <Form> (2,560)
hydrobromide

>  <CAS> (2,560)
1944-12-3

>  <URL> (2,560)
http://www.selleckchem.com/products/fenoterol-hydrobromide.html

$$$$

csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6613    3.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8737    5.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,561)
2561

>  <Formula> (2,561)
C17H21NO4

>  <MolWeight> (2,561)
303.35294

>  <Cat> (2,561)
S5769

>  <Name> (2,561)
Fenoterol

>  <Synonyms> (2,561)
Phenoterol

>  <Target> (2,561)
Adrenergic Receptor

>  <Form> (2,561)
Free Base

>  <CAS> (2,561)
13392-18-2 

>  <URL> (2,561)
http://www.selleckchem.com/products/fenoterol.html

$$$$

csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,562)
2562

>  <Formula> (2,562)
C6H11NOS2

>  <MolWeight> (2,562)
177.28764

>  <Cat> (2,562)
S5771

>  <Name> (2,562)
sulforaphane

>  <Synonyms> (2,562)
N/A

>  <Target> (2,562)
Nrf2

>  <Form> (2,562)
Free Base

>  <CAS> (2,562)
4478-93-7

>  <URL> (2,562)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/10092410252D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  8 11  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,563)
2563

>  <Formula> (2,563)
C13H11N3

>  <MolWeight> (2,563)
209.24654

>  <Cat> (2,563)
S5776

>  <Name> (2,563)
Proflavine

>  <Synonyms> (2,563)
3,6-Diaminoacridine

>  <Target> (2,563)
Anti-infection

>  <Form> (2,563)
Free Base

>  <CAS> (2,563)
92-62-6

>  <URL> (2,563)
http://www.selleckchem.com/products/proflavine.html

$$$$

csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
   14.5433    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3309    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 14 20  1  0  0  0  0
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  3  6  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,564)
2564

>  <Formula> (2,564)
C16H25NO4

>  <MolWeight> (2,564)
295.374

>  <Cat> (2,564)
S5778

>  <Name> (2,564)
Esmolol

>  <Synonyms> (2,564)
N/A

>  <Target> (2,564)
Adrenergic Receptor

>  <Form> (2,564)
Free Base

>  <CAS> (2,564)
81147-92-4

>  <URL> (2,564)
http://www.selleckchem.com/products/esmolol.html

$$$$

csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.2659    4.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7463    4.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  8  2  0  0  0  0
  9 10  2  0  0  0  0
 14  9  1  0  0  0  0
  9 11  1  0  0  0  0
 15 10  1  0  0  0  0
 11 13  2  0  0  0  0
 16 11  1  0  0  0  0
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 17 16  1  0  0  0  0
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 14 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,565)
2565

>  <Formula> (2,565)
C14H22N2O3

>  <MolWeight> (2,565)
266.33608

>  <Cat> (2,565)
S5779

>  <Name> (2,565)
Trimetazidine

>  <Synonyms> (2,565)
N/A

>  <Target> (2,565)
Others

>  <Form> (2,565)
Free Base

>  <CAS> (2,565)
5011-34-7

>  <URL> (2,565)
http://www.selleckchem.com/products/trimetazidine.html

$$$$

csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,566)
2566

>  <Formula> (2,566)
C19H21N5O4

>  <MolWeight> (2,566)
383.40114

>  <Cat> (2,566)
S5780

>  <Name> (2,566)
Prazosin

>  <Synonyms> (2,566)
N/A

>  <Target> (2,566)
Adrenergic Receptor

>  <Form> (2,566)
Free Base

>  <CAS> (2,566)
19216-56-9

>  <URL> (2,566)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/10092410252D

 34 38  0  0  0  0  0  0  0  0999 V2000
    9.9006    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501    6.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3296    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9125    8.7592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    8.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3396    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6819    4.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809    6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8512    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371    9.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1917    6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2690    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  8 14  2  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,567)
2567

>  <Formula> (2,567)
C28H27NO4S

>  <MolWeight> (2,567)
473.58328

>  <Cat> (2,567)
S5781

>  <Name> (2,567)
Raloxifene

>  <Synonyms> (2,567)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129 

>  <Target> (2,567)
Estrogen/progestogen

>  <Form> (2,567)
Free Base

>  <CAS> (2,567)
84449-90-1

>  <URL> (2,567)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/10092410252D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8617    4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    5.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    3.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3035    4.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 17  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,568)
2568

>  <Formula> (2,568)
C23H25N5O5

>  <MolWeight> (2,568)
451.4751

>  <Cat> (2,568)
S5782

>  <Name> (2,568)
Doxazosin

>  <Synonyms> (2,568)
N/A

>  <Target> (2,568)
Adrenergic Receptor

>  <Form> (2,568)
Free Base

>  <CAS> (2,568)
74191-85-8

>  <URL> (2,568)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/10092410252D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   10.9076    6.3104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,569)
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>  <Formula> (2,569)
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>  <MolWeight> (2,569)
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>  <Cat> (2,569)
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>  <Name> (2,569)
Montelukast

>  <Synonyms> (2,569)
N/A

>  <Target> (2,569)
LTR

>  <Form> (2,569)
Free Base

>  <CAS> (2,569)
158966-92-8

>  <URL> (2,569)
http://www.selleckchem.com/products/montelukast.html

$$$$

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M  END
>  <Mol_ID> (2,570)
2570

>  <Formula> (2,570)
C66H75Cl2N9O24

>  <MolWeight> (2,570)
1449.2536

>  <Cat> (2,570)
S5784

>  <Name> (2,570)
Vancomycin

>  <Synonyms> (2,570)
N/A

>  <Target> (2,570)
Anti-infection

>  <Form> (2,570)
Free Base

>  <CAS> (2,570)
1404-90-6

>  <URL> (2,570)
http://www.selleckchem.com/products/vancomycin.html

$$$$

csChFnd80/10092410252D

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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  3  7  1  0  0  0  0
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 21 25  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
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 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,571)
2571

>  <Formula> (2,571)
C31H44N2O5S

>  <MolWeight> (2,571)
556.75646

>  <Cat> (2,571)
S5787

>  <Name> (2,571)
Dronedarone

>  <Synonyms> (2,571)
SR33589

>  <Target> (2,571)
Others

>  <Form> (2,571)
Free Base

>  <CAS> (2,571)
141626-36-0

>  <URL> (2,571)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/10092410252D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4224    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,572)
2572

>  <Formula> (2,572)
C12H13N

>  <MolWeight> (2,572)
171.23832

>  <Cat> (2,572)
S5795

>  <Name> (2,572)
Rasagiline

>  <Synonyms> (2,572)
TVP-1012

>  <Target> (2,572)
MAO

>  <Form> (2,572)
Free Base

>  <CAS> (2,572)
136236-51-6

>  <URL> (2,572)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/10092410252D

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  6  2  0  0  0  0
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M  END
>  <Mol_ID> (2,573)
2573

>  <Formula> (2,573)
C8H15N3O4

>  <MolWeight> (2,573)
217.2224

>  <Cat> (2,573)
S5801

>  <Name> (2,573)
Ala-Gln

>  <Synonyms> (2,573)
l-alanyl-l-glutamine

>  <Target> (2,573)
Others

>  <Form> (2,573)
Free Base

>  <CAS> (2,573)
39537-23-0

>  <URL> (2,573)
http://www.selleckchem.com/products/ala-gln.html

$$$$

csChFnd80/10092410252D

 19 18  0  0  0  0  0  0  0  0999 V2000
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,574)
2574

>  <Formula> (2,574)
C15H24ClNO2

>  <MolWeight> (2,574)
285.80956

>  <Cat> (2,574)
S5802

>  <Name> (2,574)
Alprenolol hydrochloride

>  <Synonyms> (2,574)
N/A

>  <Target> (2,574)
Adrenergic Receptor

>  <Form> (2,574)
Hydrochloride

>  <CAS> (2,574)
13707-88-5

>  <URL> (2,574)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8699    3.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3134    4.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  6 13  1  0  0  0  0
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  7 13  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  1  0  0  0
 16 17  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 24  1  6  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
 11 27  1  1  0  0  0
M  END
>  <Mol_ID> (2,575)
2575

>  <Formula> (2,575)
C21H34O2

>  <MolWeight> (2,575)
318.49346

>  <Cat> (2,575)
S5805

>  <Name> (2,575)
Allopregnanolone

>  <Synonyms> (2,575)
N/A

>  <Target> (2,575)
GABA Receptor

>  <Form> (2,575)
Free Base

>  <CAS> (2,575)
516-54-1

>  <URL> (2,575)
http://www.selleckchem.com/products/allopregnanolone.html

$$$$

csChFnd80/10092410252D

 44 48  0  0  0  0  0  0  0  0999 V2000
   16.2413    4.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9413    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413    2.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3413    3.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0413    2.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4413    2.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0414    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1414    6.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,576)
2576

>  <Formula> (2,576)
C29H27F2N7O5S

>  <MolWeight> (2,576)
623.6303864

>  <Cat> (2,576)
S5808

>  <Name> (2,576)
Relugolix

>  <Synonyms> (2,576)
RVT-601, TAK-385

>  <Target> (2,576)
Estrogen/progestogen

>  <Form> (2,576)
Free Base

>  <CAS> (2,576)
737789-87-6

>  <URL> (2,576)
http://www.selleckchem.com/products/relugolix.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,577)
2577

>  <Formula> (2,577)
C22H28ClNO5

>  <MolWeight> (2,577)
421.91442

>  <Cat> (2,577)
S5812

>  <Name> (2,577)
Choline Fenofibrate

>  <Synonyms> (2,577)
N/A

>  <Target> (2,577)
PPAR

>  <Form> (2,577)
Free Base

>  <CAS> (2,577)
856676-23-8

>  <URL> (2,577)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/10092410252D

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 65 72  2  0  0  0  0
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 71 76  1  0  0  0  0
 72 77  1  0  0  0  0
 72 78  1  0  0  0  0
 73 80  1  0  0  0  0
 73 79  2  0  0  0  0
 75 81  1  0  0  0  0
 75 82  1  0  0  0  0
 76 83  2  0  0  0  0
 77 84  1  0  0  0  0
 77 81  2  0  0  0  0
 82 85  2  0  0  0  0
 83 85  1  0  0  0  0
 84 86  2  0  0  0  0
 84 87  1  0  0  0  0
M  END
>  <Mol_ID> (2,578)
2578

>  <Formula> (2,578)
C75H70N6O6

>  <MolWeight> (2,578)
1151.3949

>  <Cat> (2,578)
S5816

>  <Name> (2,578)
pyrvinium

>  <Synonyms> (2,578)
N/A

>  <Target> (2,578)
Anti-infection

>  <Form> (2,578)
Free Base

>  <CAS> (2,578)
3546-41-6

>  <URL> (2,578)
http://www.selleckchem.com/products/pyrvinium.html

$$$$

csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.6550    1.7678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2463    3.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    0.9137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    3.0273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4208    1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    2.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  6  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,579)
2579

>  <Formula> (2,579)
C5H9NO3

>  <MolWeight> (2,579)
131.12986

>  <Cat> (2,579)
S5820

>  <Name> (2,579)
L-Hydroxyproline

>  <Synonyms> (2,579)
trans-4-Hydroxy-L-proline

>  <Target> (2,579)
Others

>  <Form> (2,579)
Free Base

>  <CAS> (2,579)
51-35-4

>  <URL> (2,579)
http://www.selleckchem.com/products/l-hydroxyproline.html

$$$$

csChFnd80/10092410252D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4765    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3334    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    6.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4765    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,580)
2580

>  <Formula> (2,580)
C18H32O2

>  <MolWeight> (2,580)
280.44548

>  <Cat> (2,580)
S5821

>  <Name> (2,580)
Linoleic acid

>  <Synonyms> (2,580)
9,12-octadecadienoic acid

>  <Target> (2,580)
Others

>  <Form> (2,580)
Free Base

>  <CAS> (2,580)
60-33-3

>  <URL> (2,580)
http://www.selleckchem.com/products/linoleic-acid.html

$$$$

csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.5642    1.7893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4869    0.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    2.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,581)
2581

>  <Formula> (2,581)
C5H7NO3

>  <MolWeight> (2,581)
129.11398

>  <Cat> (2,581)
S5823

>  <Name> (2,581)
L-Pyroglutamic acid

>  <Synonyms> (2,581)
L-pyroglutamate, 5-Oxoproline, pidolic acid

>  <Target> (2,581)
Others

>  <Form> (2,581)
Free Base

>  <CAS> (2,581)
98-79-3

>  <URL> (2,581)
http://www.selleckchem.com/products/l-pyroglutamic-acid.html

$$$$

csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,582)
2582

>  <Formula> (2,582)
C12H22O2

>  <MolWeight> (2,582)
198.30188

>  <Cat> (2,582)
S5827

>  <Name> (2,582)
Citronellyl acetate

>  <Synonyms> (2,582)
citronellol acetate

>  <Target> (2,582)
Others

>  <Form> (2,582)
Free Base

>  <CAS> (2,582)
150-84-5

>  <URL> (2,582)
http://www.selleckchem.com/products/citronellyl-acetate.html

$$$$

csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,583)
2583

>  <Formula> (2,583)
C5H10O5

>  <MolWeight> (2,583)
150.1299

>  <Cat> (2,583)
S5830

>  <Name> (2,583)
L-Xylose

>  <Synonyms> (2,583)
N/A

>  <Target> (2,583)
Others

>  <Form> (2,583)
Free Base

>  <CAS> (2,583)
609-06-3

>  <URL> (2,583)
http://www.selleckchem.com/products/l-xylose.html

$$$$

csChFnd80/10092410252D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4534    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    2.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    2.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    5.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    5.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    6.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    5.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    2.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    5.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404    5.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1528    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2992    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6686    2.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3686    3.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318    4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2380    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7229    6.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0544    6.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3454    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3050    9.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9736    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6825    7.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3706    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,584)
2584

>  <Formula> (2,584)
C24H29N5O3

>  <MolWeight> (2,584)
435.51876

>  <Cat> (2,584)
S8772

>  <Name> (2,584)
LY 3200882 

>  <Synonyms> (2,584)
N/A

>  <Target> (2,584)
TGF-beta/Smad

>  <Form> (2,584)
Free Base

>  <CAS> (2,584)
1898283-02-7

>  <URL> (2,584)
http://www.selleckchem.com/products/ly3200882.html

$$$$

csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5607    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6696    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186    7.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    0.9913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3648    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    7.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9809    1.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9451    3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    5.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    2.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,585)
2585

>  <Formula> (2,585)
C17H11NO7

>  <MolWeight> (2,585)
341.27174

>  <Cat> (2,585)
S9193

>  <Name> (2,585)
Aristolochic acid A

>  <Synonyms> (2,585)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (2,585)
Others

>  <Form> (2,585)
Free Base

>  <CAS> (2,585)
313-67-7

>  <URL> (2,585)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/10092410252D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,586)
2586

>  <Formula> (2,586)
C9H8O

>  <MolWeight> (2,586)
132.15922

>  <Cat> (2,586)
S9346

>  <Name> (2,586)
1-Indanone

>  <Synonyms> (2,586)
Indan-1-one, Alpha-Indanone

>  <Target> (2,586)
Others

>  <Form> (2,586)
Free Base

>  <CAS> (2,586)
83-33-0

>  <URL> (2,586)
http://www.selleckchem.com/products/1-indanone.html

$$$$

csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8536    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    2.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,587)
2587

>  <Formula> (2,587)
C6H6N2O2

>  <MolWeight> (2,587)
138.12404

>  <Cat> (2,587)
S9449

>  <Name> (2,587)
Urocanic acid

>  <Synonyms> (2,587)
N/A

>  <Target> (2,587)
Others

>  <Form> (2,587)
Free Base

>  <CAS> (2,587)
104-98-3

>  <URL> (2,587)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.4086    2.4677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7321    2.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2859    3.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0020    4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    2.4665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6114    1.1384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8226    0.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3155    4.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    5.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1247    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    2.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3619    3.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    4.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7001    4.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    4.7861    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    3.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    6.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,588)
2588

>  <Formula> (2,588)
C9H13N2O9P

>  <MolWeight> (2,588)
324.181281

>  <Cat> (2,588)
S9451

>  <Name> (2,588)
Uridine 5'-monophosphate

>  <Synonyms> (2,588)
Uridylic acid, 5'-Uridylic acid, Uridine phosphate, 5'-UMP, Uridine 5'-phosphoric acid

>  <Target> (2,588)
DNA/RNA Synthesis

>  <Form> (2,588)
Free Base

>  <CAS> (2,588)
58-97-9

>  <URL> (2,588)
http://www.selleckchem.com/products/uridine-5-monophosphate.html

$$$$

csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,589)
2589

>  <Formula> (2,589)
C11H20O2

>  <MolWeight> (2,589)
184.2753

>  <Cat> (2,589)
S9452

>  <Name> (2,589)
10-Undecenoic acid

>  <Synonyms> (2,589)
N/A

>  <Target> (2,589)
Others

>  <Form> (2,589)
Free Base

>  <CAS> (2,589)
112-38-9

>  <URL> (2,589)
http://www.selleckchem.com/products/10-undecenoic-acid.html

$$$$

csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,590)
2590

>  <Formula> (2,590)
C11H22O2

>  <MolWeight> (2,590)
186.29118

>  <Cat> (2,590)
S9454

>  <Name> (2,590)
Undecanoic acid

>  <Synonyms> (2,590)
Undecylic acid

>  <Target> (2,590)
Others

>  <Form> (2,590)
Free Base

>  <CAS> (2,590)
112-37-8

>  <URL> (2,590)
http://www.selleckchem.com/products/undecanoic-acid.html

$$$$

csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.9440    3.6416    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6440    2.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    1.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    5.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    5.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    7.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,591)
2591

>  <Formula> (2,591)
C11H11NO2

>  <MolWeight> (2,591)
189.21054

>  <Cat> (2,591)
S9457

>  <Name> (2,591)
Phensuximide

>  <Synonyms> (2,591)
N/A

>  <Target> (2,591)
N/A

>  <Form> (2,591)
Free Base

>  <CAS> (2,591)
86-34-0

>  <URL> (2,591)
N/A

$$$$

csChFnd80/10092410252D

 48 53  0  0  0  0  0  0  0  0999 V2000
    2.3897    3.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    4.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    5.2108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1873    5.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    3.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    1.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    4.5123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6118    6.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    5.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    7.3860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9866    6.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189    4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    8.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    9.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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A   47
R
M  END
>  <Mol_ID> (2,592)
2592

>  <Formula> (2,592)
C29H38N5O8RS

>  <MolWeight> (2,592)
616.70572

>  <Cat> (2,592)
S9458

>  <Name> (2,592)
Ergoloid Mesylates

>  <Synonyms> (2,592)
N/A

>  <Target> (2,592)
N/A

>  <Form> (2,592)
Mesylates

>  <CAS> (2,592)
8067-24-1

>  <URL> (2,592)
N/A

$$$$

csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,593)
2593

>  <Formula> (2,593)
C11H22ClN

>  <MolWeight> (2,593)
203.75208

>  <Cat> (2,593)
S9459

>  <Name> (2,593)
Mecamylamine Hydrochloride

>  <Synonyms> (2,593)
N/A

>  <Target> (2,593)
N/A

>  <Form> (2,593)
Hydrochloride

>  <CAS> (2,593)
826-39-1

>  <URL> (2,593)
N/A

$$$$

csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
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    3.1714    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
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  7  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,594)
2594

>  <Formula> (2,594)
C11H12N2O2

>  <MolWeight> (2,594)
204.22518

>  <Cat> (2,594)
S9460

>  <Name> (2,594)
Ethotoin

>  <Synonyms> (2,594)
N/A

>  <Target> (2,594)
N/A

>  <Form> (2,594)
Free Base

>  <CAS> (2,594)
86-35-1

>  <URL> (2,594)
N/A

$$$$

csChFnd80/10092410252D

 19 18  0  0  0  0  0  0  0  0999 V2000
    6.0619    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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 17 18  1  0  0  0  0
A   19
n
M  END
>  <Mol_ID> (2,595)
2595

>  <Formula> (2,595)
C14H21NO3R

>  <MolWeight> (2,595)
251.32144

>  <Cat> (2,595)
S9461

>  <Name> (2,595)
Benzonatate

>  <Synonyms> (2,595)
N/A

>  <Target> (2,595)
N/A

>  <Form> (2,595)
Free Base

>  <CAS> (2,595)
32760-16-0

>  <URL> (2,595)
N/A

$$$$

csChFnd80/10092410252D

 42 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,596)
2596

>  <Formula> (2,596)
C32H52Br2N4O4

>  <MolWeight> (2,596)
716.58768

>  <Cat> (2,596)
S9463

>  <Name> (2,596)
Demecarium Bromide

>  <Synonyms> (2,596)
N/A

>  <Target> (2,596)
N/A

>  <Form> (2,596)
Bromide

>  <CAS> (2,596)
56-94-0

>  <URL> (2,596)
N/A

$$$$

csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   12.1981    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1981    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,597)
2597

>  <Formula> (2,597)
C15H21N5O3

>  <MolWeight> (2,597)
319.35894

>  <Cat> (2,597)
S9466

>  <Name> (2,597)
Methenamine Hippurate

>  <Synonyms> (2,597)
N/A

>  <Target> (2,597)
N/A

>  <Form> (2,597)
Hippurate

>  <CAS> (2,597)
5714-73-8

>  <URL> (2,597)
N/A

$$$$

csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
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 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
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 14 18  1  0  0  0  0
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 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,598)
2598

>  <Formula> (2,598)
C23H29N3O2S2

>  <MolWeight> (2,598)
443.62526

>  <Cat> (2,598)
S9467

>  <Name> (2,598)
Thiothixene

>  <Synonyms> (2,598)
N/A

>  <Target> (2,598)
N/A

>  <Form> (2,598)
Free Base

>  <CAS> (2,598)
3313-26-6

>  <URL> (2,598)
N/A

$$$$

csChFnd80/10092410252D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.7284    6.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2154    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5956    8.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0825    9.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627    9.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9497   11.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3299   11.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8168   12.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1971   12.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6840   14.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 22 24  1  0  0  0  0
 13 19  1  0  0  0  0
 31 32  1  0  0  0  0
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 31 36  2  0  0  0  0
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 16 31  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,599)
2599

>  <Formula> (2,599)
C31H41ClFNO3

>  <MolWeight> (2,599)
530.1135432

>  <Cat> (2,599)
S9469

>  <Name> (2,599)
Haloperidol Decanoate

>  <Synonyms> (2,599)
N/A

>  <Target> (2,599)
N/A

>  <Form> (2,599)
Decanoate

>  <CAS> (2,599)
74050-97-8

>  <URL> (2,599)
N/A

$$$$

csChFnd80/10092410252D

 49 50  0  0  0  0  0  0  0  0999 V2000
    6.0771   11.3232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 23 25  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
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 35 23  1  0  0  0  0
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 23 39  1  0  0  0  0
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 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (2,600)
2600

>  <Formula> (2,600)
C36H60N2O8S

>  <MolWeight> (2,600)
680.9352

>  <Cat> (2,600)
S9470

>  <Name> (2,600)
Penbutolol Sulfate

>  <Synonyms> (2,600)
N/A

>  <Target> (2,600)
N/A

>  <Form> (2,600)
Sulfate

>  <CAS> (2,600)
38363-32-5

>  <URL> (2,600)
N/A

$$$$

csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6428    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,601)
2601

>  <Formula> (2,601)
C12H21N5O3

>  <MolWeight> (2,601)
283.32684

>  <Cat> (2,601)
S9472

>  <Name> (2,601)
Oxtriphylline

>  <Synonyms> (2,601)
N/A

>  <Target> (2,601)
N/A

>  <Form> (2,601)
Free Base

>  <CAS> (2,601)
4499-40-5

>  <URL> (2,601)
N/A

$$$$

csChFnd80/10092410252D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    8.5086    6.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6466    2.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9 19  1  0  0  0  0
 10  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
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  7 15  1  1  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
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 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
  2  3  1  0  0  0  0
  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
  8 39  1  6  0  0  0
M  END
>  <Mol_ID> (2,602)
2602

>  <Formula> (2,602)
C30H48O6

>  <MolWeight> (2,602)
504.69852

>  <Cat> (2,602)
S9502

>  <Name> (2,602)
Madecassic acid

>  <Synonyms> (2,602)
Brahmic acid

>  <Target> (2,602)
Immunology & Inflamm

>  <Form> (2,602)
Free Base

>  <CAS> (2,602)
2438-80-4

>  <URL> (2,602)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  9  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,603)
2603

>  <Formula> (2,603)
C8H11NO3

>  <MolWeight> (2,603)
169.17784

>  <Cat> (2,603)
S9507

>  <Name> (2,603)
(?)-Norepinephrine

>  <Synonyms> (2,603)
Arterenol, Levarterenol

>  <Target> (2,603)
Adrenergic Receptor

>  <Form> (2,603)
Free Base

>  <CAS> (2,603)
51-41-2

>  <URL> (2,603)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/10092410252D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.1160    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,604)
2604

>  <Formula> (2,604)
C11H10BrN5

>  <MolWeight> (2,604)
292.1346

>  <Cat> (2,604)
S9508

>  <Name> (2,604)
Brimonidine

>  <Synonyms> (2,604)
Bromoxidine, UK 14304

>  <Target> (2,604)
Adrenergic Receptor

>  <Form> (2,604)
Free Base

>  <CAS> (2,604)
59803-98-4

>  <URL> (2,604)
http://www.selleckchem.com/products/brimonidine.html

$$$$

csChFnd80/10092410252D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.8137    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8098    0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0883    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  6 10  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 17 18  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,605)
2605

>  <Formula> (2,605)
C15H25ClN2O4S

>  <MolWeight> (2,605)
364.888

>  <Cat> (2,605)
S9509

>  <Name> (2,605)
Tiapride Hydrochloride 

>  <Synonyms> (2,605)
N/A

>  <Target> (2,605)
Dopamine Receptor

>  <Form> (2,605)
hydrochloride

>  <CAS> (2,605)
51012-33-0

>  <URL> (2,605)
http://www.selleckchem.com/products/tiapride-hydrochloride.html

$$$$

csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9495    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    1.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455    3.3861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,606)
2606

>  <Formula> (2,606)
C19H22ClN

>  <MolWeight> (2,606)
299.83768

>  <Cat> (2,606)
S9510

>  <Name> (2,606)
Protriptyline hydrochloride

>  <Synonyms> (2,606)
N/A

>  <Target> (2,606)
5-HT Receptor

>  <Form> (2,606)
hydrochloride

>  <CAS> (2,606)
1225-55-4

>  <URL> (2,606)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 12  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,607)
2607

>  <Formula> (2,607)
C17H16O5

>  <MolWeight> (2,607)
300.30594

>  <Cat> (2,607)
S9552

>  <Name> (2,607)
Farrerol

>  <Synonyms> (2,607)
N/A

>  <Target> (2,607)
Others

>  <Form> (2,607)
Free Base

>  <CAS> (2,607)
24211-30-1

>  <URL> (2,607)
http://www.selleckchem.com/products/farrerol.html

$$$$

csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.5093    5.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4089    4.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    5.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352    4.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    3.4415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8505    5.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    4.3142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0924    3.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7319    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975    2.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    2.4110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5005    4.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091    3.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271    2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091    4.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1259    5.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  6  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  1  0  0  0
M  END
>  <Mol_ID> (2,608)
2608

>  <Formula> (2,608)
C17H24BrNO4

>  <MolWeight> (2,608)
386.28076

>  <Cat> (2,608)
S9560

>  <Name> (2,608)
Anisodamine Hydrobromide

>  <Synonyms> (2,608)
6-Hydroxyhyoscyamine 

>  <Target> (2,608)
Immunology & Inflamm

>  <Form> (2,608)
Hydrobromide

>  <CAS> (2,608)
55449-49-5

>  <URL> (2,608)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/10092410252D

 29 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.1378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1378    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    6.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,609)
2609

>  <Formula> (2,609)
C24H37ClN2O2

>  <MolWeight> (2,609)
421.01578

>  <Cat> (2,609)
S9566

>  <Name> (2,609)
Bepridil hydrochloride

>  <Synonyms> (2,609)
N/A

>  <Target> (2,609)
Calcium Channel

>  <Form> (2,609)
hydrochloride

>  <CAS> (2,609)
74764-40-2

>  <URL> (2,609)
http://www.selleckchem.com/products/bepridil-hydrochloride.html

$$$$

csChFnd80/10092410252D

 50 53  0  0  0  0  0  0  0  0999 V2000
   14.7338    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    5.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0972    3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003    6.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3626    6.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7974    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5629    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700    1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113    7.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    8.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5685    8.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    9.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   10.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    8.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5503    9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   11.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    7.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    9.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   10.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490   12.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    8.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   11.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2953    9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    9.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6477   10.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2846    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   10.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (2,610)
2610

>  <Formula> (2,610)
C36H49N5O8S

>  <MolWeight> (2,610)
711.86796

>  <Cat> (2,610)
S9567

>  <Name> (2,610)
Indinavir Sulfate

>  <Synonyms> (2,610)
Crixivan, L-735524, MK-639

>  <Target> (2,610)
HIV Protease

>  <Form> (2,610)
Sulfate

>  <CAS> (2,610)
157810-81-6

>  <URL> (2,610)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/10092410252D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 14 16  1  0  0  0  0
  4 20  1  1  0  0  0
M  END
>  <Mol_ID> (2,611)
2611

>  <Formula> (2,611)
C9H17Cl2N5O3

>  <MolWeight> (2,611)
314.16898

>  <Cat> (2,611)
S9568

>  <Name> (2,611)
Sapropterin Dihydrochloride

>  <Synonyms> (2,611)
Tetrahydrobiopterin Dihydrochloride, R-THBP Dihydrochloride

>  <Target> (2,611)
Hydroxylase

>  <Form> (2,611)
Dihydrochloride

>  <CAS> (2,611)
69056-38-8

>  <URL> (2,611)
http://www.selleckchem.com/products/sapropterin-dihydrochloride.html

$$$$

csChFnd80/10092410252D

  5  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    2.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <Mol_ID> (2,612)
2612

>  <Formula> (2,612)
C3H4N2

>  <MolWeight> (2,612)
68.07726

>  <Cat> (2,612)
S6006

>  <Name> (2,612)
Imidazole

>  <Synonyms> (2,612)
1,3-diazole; glyoxaline; 1,3-diazacyclopenta-2,4-diene

>  <Target> (2,612)
Others

>  <Form> (2,612)
free base

>  <CAS> (2,612)
288-32-4

>  <URL> (2,612)
http://www.selleck.cn/products/imidazole.html

$$$$

csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.9597    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    3.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    3.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    5.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    5.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    3.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464    2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,613)
2613

>  <Formula> (2,613)
C15H16O2

>  <MolWeight> (2,613)
228.28634

>  <Cat> (2,613)
S6007

>  <Name> (2,613)
Bisphenol A

>  <Synonyms> (2,613)
N/A

>  <Target> (2,613)
Others

>  <Form> (2,613)
free base

>  <CAS> (2,613)
80-05-7

>  <URL> (2,613)
http://www.selleck.cn/products/bisphenol-a.html

$$$$

csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,614)
2614

>  <Formula> (2,614)
C12H18O

>  <MolWeight> (2,614)
178.27072

>  <Cat> (2,614)
S6173

>  <Name> (2,614)
Amylmetacresol

>  <Synonyms> (2,614)
N/A

>  <Target> (2,614)
Anti-infection

>  <Form> (2,614)
free base

>  <CAS> (2,614)
1300-94-3

>  <URL> (2,614)
http://www.selleck.cn/products/amylmetacresol.html

$$$$

csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657    1.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,615)
2615

>  <Formula> (2,615)
C7H10O4S

>  <MolWeight> (2,615)
190.2169

>  <Cat> (2,615)
S6188

>  <Name> (2,615)
p-Toluenesulfonic acid monohydrate

>  <Synonyms> (2,615)
4-Methylbenzenesulfonic acid monohydrate, Tosylic acid monohydrate, tosic acid monohydrate, para-tolu

>  <Target> (2,615)
Others

>  <Form> (2,615)
monohydrate

>  <CAS> (2,615)
6192-52-5

>  <URL> (2,615)
http://www.selleck.cn/products/p-toluenesulfonic-acid-monohydrate.html

$$$$

csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
   13.2506    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6755    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0382    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8257    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6755    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8257    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1003    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8879    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6133    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1003    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4062    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,616)
2616

>  <Formula> (2,616)
C18H14N3NaO3S

>  <MolWeight> (2,616)
375.37683

>  <Cat> (2,616)
S6189

>  <Name> (2,616)
Acid Yellow 36

>  <Synonyms> (2,616)
Metanil Yellow

>  <Target> (2,616)
Others

>  <Form> (2,616)
free base

>  <CAS> (2,616)
587-98-4

>  <URL> (2,616)
http://www.selleck.cn/products/acid-yellow-36.html

$$$$

csChFnd80/10092410252D

  4  2  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    0.7331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,617)
2617

>  <Formula> (2,617)
C2H8ClN

>  <MolWeight> (2,617)
81.54462

>  <Cat> (2,617)
S6197

>  <Name> (2,617)
Dimethylamine hydrochloride

>  <Synonyms> (2,617)
N/A

>  <Target> (2,617)
Others

>  <Form> (2,617)
hydrochloride

>  <CAS> (2,617)
506-59-2

>  <URL> (2,617)
http://www.selleck.cn/products/dimethylamine-hydrochloride.html

$$$$

csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,618)
2618

>  <Formula> (2,618)
C15H24O

>  <MolWeight> (2,618)
220.35046

>  <Cat> (2,618)
S6202

>  <Name> (2,618)
Butylated hydroxytoluene

>  <Synonyms> (2,618)
dibutylhydroxytoluene, Dibutylated hydroxytoluene, AO-29, BHT

>  <Target> (2,618)
Others

>  <Form> (2,618)
free base

>  <CAS> (2,618)
128-37-0

>  <URL> (2,618)
http://www.selleck.cn/products/butylated-hydroxytoluene.html

$$$$

csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,619)
2619

>  <Formula> (2,619)
C5H8O3

>  <MolWeight> (2,619)
116.11522

>  <Cat> (2,619)
S6207

>  <Name> (2,619)
Levulinic acid

>  <Synonyms> (2,619)
4-oxopentanoic acid, ¦Â-Acetylpropionic acid, 3-Acetopropionic acid, ¦Ã-ketovaleric acid

>  <Target> (2,619)
Others

>  <Form> (2,619)
free base

>  <CAS> (2,619)
123-76-2

>  <URL> (2,619)
http://www.selleck.cn/products/levulinic-acid.html

$$$$

csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6367    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    5.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    3.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,620)
2620

>  <Formula> (2,620)
C8H6O4

>  <MolWeight> (2,620)
166.13084

>  <Cat> (2,620)
S6215

>  <Name> (2,620)
Phthalic acid

>  <Synonyms> (2,620)
1,2-Benzenedioic acid

>  <Target> (2,620)
Others

>  <Form> (2,620)
free base

>  <CAS> (2,620)
88-99-3

>  <URL> (2,620)
http://www.selleck.cn/products/phthalic-acid.html

$$$$

csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8006    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095    3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    3.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    1.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    3.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,621)
2621

>  <Formula> (2,621)
C8H8O2

>  <MolWeight> (2,621)
136.14792

>  <Cat> (2,621)
S6217

>  <Name> (2,621)
o-Toluic acid

>  <Synonyms> (2,621)
2-methylbenzoic acid, Orthotoluic acid

>  <Target> (2,621)
Others

>  <Form> (2,621)
free base

>  <CAS> (2,621)
118-90-1

>  <URL> (2,621)
http://www.selleck.cn/products/o-toluic-acid.html

$$$$

csChFnd80/10092410252D

 18 16  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0617    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2026    1.9342    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,622)
2622

>  <Formula> (2,622)
C12H25NaO4S

>  <MolWeight> (2,622)
288.37927

>  <Cat> (2,622)
S6218

>  <Name> (2,622)
Sodium lauryl sulfate

>  <Synonyms> (2,622)
N/A

>  <Target> (2,622)
Others

>  <Form> (2,622)
free base

>  <CAS> (2,622)
151-21-3

>  <URL> (2,622)
http://www.selleck.cn/products/sodium-lauryl-sulfate.html

$$$$

csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,623)
2623

>  <Formula> (2,623)
C10H10O2

>  <MolWeight> (2,623)
162.1852

>  <Cat> (2,623)
S6221

>  <Name> (2,623)
Methyl cinnamate

>  <Synonyms> (2,623)
N/A

>  <Target> (2,623)
Others

>  <Form> (2,623)
free base

>  <CAS> (2,623)
103-26-4

>  <URL> (2,623)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/10092410252D

 19 18  0  0  0  0  0  0  0  0999 V2000
    4.8582    3.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    3.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    3.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588    2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    5.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    7.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0630    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    7.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4360    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,624)
2624

>  <Formula> (2,624)
C12H20O7

>  <MolWeight> (2,624)
276.283

>  <Cat> (2,624)
S6223

>  <Name> (2,624)
Triethyl citrate

>  <Synonyms> (2,624)
Ethyl citrate, E1505, Citric acid ethyl ester

>  <Target> (2,624)
Others

>  <Form> (2,624)
free base

>  <CAS> (2,624)
77-93-0

>  <URL> (2,624)
http://www.selleck.cn/products/triethyl-citrate.html

$$$$

csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4332    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,625)
2625

>  <Formula> (2,625)
C7H7NO2

>  <MolWeight> (2,625)
137.13598

>  <Cat> (2,625)
S6231

>  <Name> (2,625)
Methyl nicotinate

>  <Synonyms> (2,625)
methyl pyridine-3-carboxylate

>  <Target> (2,625)
Others

>  <Form> (2,625)
free base

>  <CAS> (2,625)
93-60-7

>  <URL> (2,625)
http://www.selleck.cn/products/methyl-nicotinate.html

$$$$

csChFnd80/10092410252D

  3  1  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (2,626)
2626

>  <Formula> (2,626)
CH6ClN

>  <MolWeight> (2,626)
67.51804

>  <Cat> (2,626)
S6232

>  <Name> (2,626)
Methylamine hydrochloride

>  <Synonyms> (2,626)
N/A

>  <Target> (2,626)
Others

>  <Form> (2,626)
hydrochloride

>  <CAS> (2,626)
593-51-1

>  <URL> (2,626)
http://www.selleck.cn/products/methylamine-hydrochloride.html

$$$$

csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,627)
2627

>  <Formula> (2,627)
C4H6O6

>  <MolWeight> (2,627)
150.08684

>  <Cat> (2,627)
S6233

>  <Name> (2,627)
Tartaric acid

>  <Synonyms> (2,627)
2,3-Dihydroxysuccinic acid; Threaric acid; Racemic acid; Uvic acid; Paratartaric acid; Winestone

>  <Target> (2,627)
Others

>  <Form> (2,627)
free base

>  <CAS> (2,627)
87-69-4

>  <URL> (2,627)
http://www.selleck.cn/products/tartaric-acid.html

$$$$

csChFnd80/10092410252D

  7  5  0  0  0  0  0  0  0  0999 V2000
    4.8476    1.3796    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,628)
2628

>  <Formula> (2,628)
C3H5NaO3

>  <MolWeight> (2,628)
112.05977

>  <Cat> (2,628)
S6010

>  <Name> (2,628)
Sodium L-lactate

>  <Synonyms> (2,628)
N/A

>  <Target> (2,628)
Others

>  <Form> (2,628)
free base

>  <CAS> (2,628)
867-56-1

>  <URL> (2,628)
http://www.selleck.cn/products/sodium-l-lactate.html

$$$$

csChFnd80/10092410252D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (2,629)
2629

>  <Formula> (2,629)
C2H5NO

>  <MolWeight> (2,629)
59.0672

>  <Cat> (2,629)
S6011

>  <Name> (2,629)
Acetamide

>  <Synonyms> (2,629)
ethanamide, Acetic acid amide

>  <Target> (2,629)
Others

>  <Form> (2,629)
free base

>  <CAS> (2,629)
60-35-5

>  <URL> (2,629)
http://www.selleck.cn/products/acetamide.html

$$$$

csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,630)
2630

>  <Formula> (2,630)
C6H5NO2

>  <MolWeight> (2,630)
123.1094

>  <Cat> (2,630)
S6014

>  <Name> (2,630)
Isonicotinic acid

>  <Synonyms> (2,630)
Isoniazid, 4-pyridinecarboxylic acid, p-pyridinecarboxylic acid, 4-Picolinic acid

>  <Target> (2,630)
Others

>  <Form> (2,630)
free base

>  <CAS> (2,630)
55-22-1

>  <URL> (2,630)
http://www.selleck.cn/products/isonicotinic-acid.html

$$$$

csChFnd80/10092410252D

 22 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,631)
2631

>  <Formula> (2,631)
C18H34O4

>  <MolWeight> (2,631)
314.46016

>  <Cat> (2,631)
S6041

>  <Name> (2,631)
Dibutyl sebacate

>  <Synonyms> (2,631)
N/A

>  <Target> (2,631)
Others

>  <Form> (2,631)
free base

>  <CAS> (2,631)
109-43-3

>  <URL> (2,631)
http://www.selleck.cn/products/dibutyl-sebacate.html

$$$$

csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0648    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0703    5.5906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0540    1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    6.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8606    6.2953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4194    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    5.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2908    7.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    7.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    6.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    4.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    7.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    5.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,632)
2632

>  <Formula> (2,632)
C12H22O11

>  <MolWeight> (2,632)
342.29648

>  <Cat> (2,632)
S6047

>  <Name> (2,632)
Lactose

>  <Synonyms> (2,632)
N/A

>  <Target> (2,632)
Others

>  <Form> (2,632)
free base

>  <CAS> (2,632)
63-42-3

>  <URL> (2,632)
http://www.selleck.cn/products/lactose.html

$$$$

csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2310    2.1029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4111    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    4.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    6.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,633)
2633

>  <Formula> (2,633)
C10H14O

>  <MolWeight> (2,633)
150.21756

>  <Cat> (2,633)
S6049

>  <Name> (2,633)
(+)-(S)-Carvone

>  <Synonyms> (2,633)
N/A

>  <Target> (2,633)
Others

>  <Form> (2,633)
free base

>  <CAS> (2,633)
2244-16-8

>  <URL> (2,633)
http://www.selleck.cn/products/s-carvone.html

$$$$

csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    5.7641    2.4671    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.4116    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.7564    1.2790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    2.1464    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  2 13  1  0  0  0  0
A   14
xH2O
M  END
>  <Mol_ID> (2,634)
2634

>  <Formula> (2,634)
C7H4NNaO3RS

>  <MolWeight> (2,634)
205.16633

>  <Cat> (2,634)
S6052

>  <Name> (2,634)
Saccharin sodium salt hydrate

>  <Synonyms> (2,634)
O-Sulfobenzimide sodium salt hydrate, O-Benzoic sulfimide sodium salt hydrate, Saccharimide sodium sa

>  <Target> (2,634)
Others

>  <Form> (2,634)
hydrate

>  <CAS> (2,634)
82385-42-0

>  <URL> (2,634)
http://www.selleck.cn/products/saccharin-sodium-salt-hydrate.html

$$$$

csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4444    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785    2.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,635)
2635

>  <Formula> (2,635)
C8H6O3

>  <MolWeight> (2,635)
150.13144

>  <Cat> (2,635)
S6053

>  <Name> (2,635)
Phenylglyoxylic acid

>  <Synonyms> (2,635)
Benzoyl formate, Phenylglyoxalic acid, Phenylglyoxylate

>  <Target> (2,635)
Others

>  <Form> (2,635)
free base

>  <CAS> (2,635)
611-73-4

>  <URL> (2,635)
http://www.selleck.cn/products/phenylglyoxylic-acid.html

$$$$

csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4230    2.1033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,636)
2636

>  <Formula> (2,636)
C10H16

>  <MolWeight> (2,636)
136.23404

>  <Cat> (2,636)
S6055

>  <Name> (2,636)
(S)-(?)-Limonene

>  <Synonyms> (2,636)
N/A

>  <Target> (2,636)
Others

>  <Form> (2,636)
free base

>  <CAS> (2,636)
5989-54-8

>  <URL> (2,636)
http://www.selleck.cn/products/limonene.html

$$$$

csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    3.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8090    2.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3952    3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    4.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    1.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,637)
2637

>  <Formula> (2,637)
C15H24

>  <MolWeight> (2,637)
204.35106

>  <Cat> (2,637)
S6058

>  <Name> (2,637)
¦Â-Caryophyllene

>  <Synonyms> (2,637)
N/A

>  <Target> (2,637)
Immunology & Inflamm

>  <Form> (2,637)
free base

>  <CAS> (2,637)
87-44-5

>  <URL> (2,637)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/10092410252D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.6114   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   13.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9990   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   14.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9741    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7113   14.7563    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.0528    0.0490    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 38  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
 40 45  1  0  0  0  0
 41 46  2  0  0  0  0
 42 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,638)
2638

>  <Formula> (2,638)
C32H22N6Na2O6S2

>  <MolWeight> (2,638)
696.66322

>  <Cat> (2,638)
S6065

>  <Name> (2,638)
Congo Red

>  <Synonyms> (2,638)
Direct Red 28

>  <Target> (2,638)
Others

>  <Form> (2,638)
free base

>  <CAS> (2,638)
573-58-0

>  <URL> (2,638)
http://www.selleck.cn/products/congo-red.html

$$$$

csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2064    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    4.2078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    6.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,639)
2639

>  <Formula> (2,639)
C7H6Cl2O

>  <MolWeight> (2,639)
177.02794

>  <Cat> (2,639)
S6067

>  <Name> (2,639)
2,4-dichlorobenzyl alcohol

>  <Synonyms> (2,639)
N/A

>  <Target> (2,639)
Anti-infection

>  <Form> (2,639)
free base

>  <CAS> (2,639)
1777-82-8

>  <URL> (2,639)
http://www.selleck.cn/products/2-4-dichlorobenzyl-alcohol.html

$$$$

csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2678    2.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2678    4.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4892    2.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0501    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6361    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1188    4.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7085    2.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,640)
2640

>  <Formula> (2,640)
C22H26N2O9

>  <MolWeight> (2,640)
462.44984

>  <Cat> (2,640)
S6068

>  <Name> (2,640)
Doxycycline monohydrate

>  <Synonyms> (2,640)
N/A

>  <Target> (2,640)
Anti-infection

>  <Form> (2,640)
monohydrate

>  <CAS> (2,640)
17086-28-1

>  <URL> (2,640)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,641)
2641

>  <Formula> (2,641)
C14H11Cl2NO2

>  <MolWeight> (2,641)
296.14864

>  <Cat> (2,641)
S6073

>  <Name> (2,641)
Diclofenac acid

>  <Synonyms> (2,641)
N/A

>  <Target> (2,641)
COX

>  <Form> (2,641)
free base

>  <CAS> (2,641)
15307-86-5

>  <URL> (2,641)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,642)
2642

>  <Formula> (2,642)
C7H14O2

>  <MolWeight> (2,642)
130.18486

>  <Cat> (2,642)
S6079

>  <Name> (2,642)
2-Methylhexanoic acid

>  <Synonyms> (2,642)
N/A

>  <Target> (2,642)
Others

>  <Form> (2,642)
free base

>  <CAS> (2,642)
4536-23-6

>  <URL> (2,642)
http://www.selleck.cn/products/2-methylhexanoic-acid.html

$$$$

csChFnd80/10092410252D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7178    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2714    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2231    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3455    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5994    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8007    3.4548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0896    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8272    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2909    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5186    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9210    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,643)
2643

>  <Formula> (2,643)
C29H50O2

>  <MolWeight> (2,643)
430.7061

>  <Cat> (2,643)
S6104

>  <Name> (2,643)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (2,643)
N/A

>  <Target> (2,643)
Vitamin

>  <Form> (2,643)
free base

>  <CAS> (2,643)
10191-41-0

>  <URL> (2,643)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/10092410252D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.2791    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    2.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    7.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.9186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    6.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    7.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  3  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
A   18
xH2O
M  END
>  <Mol_ID> (2,644)
2644

>  <Formula> (2,644)
C8H10NO6PR

>  <MolWeight> (2,644)
247.141861

>  <Cat> (2,644)
S6115

>  <Name> (2,644)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (2,644)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (2,644)
Others

>  <Form> (2,644)
hydrate

>  <CAS> (2,644)
853645-22-4

>  <URL> (2,644)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.2786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2725    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,645)
2645

>  <Formula> (2,645)
C10H18O

>  <MolWeight> (2,645)
154.24932

>  <Cat> (2,645)
S6118

>  <Name> (2,645)
Terpinen-4-ol

>  <Synonyms> (2,645)
N/A

>  <Target> (2,645)
Anti-infection

>  <Form> (2,645)
free base

>  <CAS> (2,645)
562-74-3

>  <URL> (2,645)
http://www.selleck.cn/products/terpinen-4-ol.html

$$$$

csChFnd80/10092410252D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.6090    2.4448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3072    3.6541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135    2.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    1.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6838    3.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069    4.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    3.6545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7159    1.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3864    2.4372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3039    6.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    4.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    3.6545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3991    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8060    2.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    6.0490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4283    4.8378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4049    2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    3.6567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1049    6.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2080    7.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.8691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9099    3.6567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4041    7.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105    7.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961    6.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6111    4.8712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6175    2.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8897    6.0572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8401    6.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0015    4.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6004    7.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
 10  5  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
  8 10  1  0  0  0  0
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 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
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 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
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 31 27  1  6  0  0  0
 28 32  1  0  0  0  0
 29 33  1  6  0  0  0
 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,646)
2646

>  <Formula> (2,646)
C18H32O16

>  <MolWeight> (2,646)
504.43708

>  <Cat> (2,646)
S6121

>  <Name> (2,646)
Maltotriose

>  <Synonyms> (2,646)
N/A

>  <Target> (2,646)
Others

>  <Form> (2,646)
free base

>  <CAS> (2,646)
1109-28-0

>  <URL> (2,646)
http://www.selleck.cn/products/maltotriose.html

$$$$

csChFnd80/10092410252D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9725    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6605    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3641    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,647)
2647

>  <Formula> (2,647)
C15H26O

>  <MolWeight> (2,647)
222.36634

>  <Cat> (2,647)
S6136

>  <Name> (2,647)
(¡À)-¦Á-Bisabolol

>  <Synonyms> (2,647)
N/A

>  <Target> (2,647)
Immunology & Inflamm

>  <Form> (2,647)
free base

>  <CAS> (2,647)
515-69-5

>  <URL> (2,647)
http://www.selleck.cn/products/bisabolol.html

$$$$

csChFnd80/10092410252D

 38 38  0  0  0  0  0  0  0  0999 V2000
    5.0519    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    8.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3519    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3519    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0519    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0519    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9519    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4519    4.8497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3519    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4519    3.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4519    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8519    4.8497    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8181    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0473    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   16.1146    4.8598    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,648)
2648

>  <Formula> (2,648)
C20H11N2Na3O10S3

>  <MolWeight> (2,648)
604.47305

>  <Cat> (2,648)
S6152

>  <Name> (2,648)
Acid Red 27

>  <Synonyms> (2,648)
Azorubin S, Amaranth

>  <Target> (2,648)
Others

>  <Form> (2,648)
free base

>  <CAS> (2,648)
915-67-3

>  <URL> (2,648)
http://www.selleck.cn/products/acid-red-27.html

$$$$

csChFnd80/10092410252D

 17 16  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,649)
2649

>  <Formula> (2,649)
C15H30O2

>  <MolWeight> (2,649)
242.3975

>  <Cat> (2,649)
S6234

>  <Name> (2,649)
Pentadecanoic acid

>  <Synonyms> (2,649)
N/A

>  <Target> (2,649)
Others

>  <Form> (2,649)
free base

>  <CAS> (2,649)
1002-84-2

>  <URL> (2,649)
http://www.selleck.cn/products/pentadecanoic-acid.html

$$$$

csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    4.1173    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,650)
2650

>  <Formula> (2,650)
C8H7NaO4

>  <MolWeight> (2,650)
190.12855

>  <Cat> (2,650)
S6235

>  <Name> (2,650)
Sodium dehydroacetate

>  <Synonyms> (2,650)
N/A

>  <Target> (2,650)
Anti-infection

>  <Form> (2,650)
free base

>  <CAS> (2,650)
4418-26-2

>  <URL> (2,650)
http://www.selleck.cn/products/sodium-dehydroacetate.html

$$$$

csChFnd80/10092410252D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,651)
2651

>  <Formula> (2,651)
C6H5NO2

>  <MolWeight> (2,651)
123.1094

>  <Cat> (2,651)
S6249

>  <Name> (2,651)
Picolinic acid (PCL 016)

>  <Synonyms> (2,651)
N/A

>  <Target> (2,651)
Immunology & Inflamm

>  <Form> (2,651)
free base

>  <CAS> (2,651)
98-98-6

>  <URL> (2,651)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/10092410252D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,652)
2652

>  <Formula> (2,652)
C3H6O3

>  <MolWeight> (2,652)
90.07794

>  <Cat> (2,652)
S6250

>  <Name> (2,652)
L-Lactic acid

>  <Synonyms> (2,652)
N/A

>  <Target> (2,652)
Others

>  <Form> (2,652)
free base

>  <CAS> (2,652)
79-33-4

>  <URL> (2,652)
http://www.selleck.cn/products/l-lactic-acid.html

$$$$

csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,653)
2653

>  <Formula> (2,653)
C8H6O4

>  <MolWeight> (2,653)
166.13084

>  <Cat> (2,653)
S6251

>  <Name> (2,653)
Terephthalic acid

>  <Synonyms> (2,653)
para-Phthalic acid; 1,4-Benzenedioic acid 

>  <Target> (2,653)
Others

>  <Form> (2,653)
free base

>  <CAS> (2,653)
100-21-0

>  <URL> (2,653)
http://www.selleck.cn/products/terephthalic-acid.html

$$$$

csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,654)
2654

>  <Formula> (2,654)
C8H15NO6

>  <MolWeight> (2,654)
221.2078

>  <Cat> (2,654)
S6257

>  <Name> (2,654)
N-Acetylglucosamine

>  <Synonyms> (2,654)
GlcNAc

>  <Target> (2,654)
Others

>  <Form> (2,654)
free base

>  <CAS> (2,654)
7512-17-6

>  <URL> (2,654)
http://www.selleck.cn/products/n-acetylglucosamine.html

$$$$

csChFnd80/10092410252D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6370    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,655)
2655

>  <Formula> (2,655)
C3H8O2

>  <MolWeight> (2,655)
76.09442

>  <Cat> (2,655)
S6258

>  <Name> (2,655)
1,2-Propanediol

>  <Synonyms> (2,655)
1,2-Dihydroxypropane, Propylene glycol, Methyl ethyl glycol

>  <Target> (2,655)
Others

>  <Form> (2,655)
free base

>  <CAS> (2,655)
57-55-6

>  <URL> (2,655)
http://www.selleck.cn/products/propanediol.html

$$$$

csChFnd80/10092410252D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,656)
2656

>  <Formula> (2,656)
CH3NO2

>  <MolWeight> (2,656)
61.04002

>  <Cat> (2,656)
S6262

>  <Name> (2,656)
Ammonium formate

>  <Synonyms> (2,656)
N/A

>  <Target> (2,656)
Others

>  <Form> (2,656)
free base

>  <CAS> (2,656)
540-69-2

>  <URL> (2,656)
http://www.selleck.cn/products/ammonium-formate.html

$$$$

csChFnd80/10092410252D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1645    8.6760    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  1  0  0  0
 24 30  1  0  0  0  0
 25 31  1  1  0  0  0
 25 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  6  0  0  0
 34 32  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  6  0  0  0
 39 42  1  6  0  0  0
 39 40  1  0  0  0  0
 40 43  1  1  0  0  0
A   44
xH2O
M  END
>  <Mol_ID> (2,657)
2657

>  <Formula> (2,657)
C27H30O16R

>  <MolWeight> (2,657)
610.5175

>  <Cat> (2,657)
S6264

>  <Name> (2,657)
Rutin hydrate

>  <Synonyms> (2,657)
Quercetin-3-O-rutinoside, Rutoside, Sophorin

>  <Target> (2,657)
Others

>  <Form> (2,657)
free base

>  <CAS> (2,657)
207671-50-9

>  <URL> (2,657)
http://www.selleck.cn/products/rutin-hydrate.html

$$$$

csChFnd80/10092410252D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3980    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2487    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,658)
2658

>  <Formula> (2,658)
C10H16

>  <MolWeight> (2,658)
136.23404

>  <Cat> (2,658)
S6275

>  <Name> (2,658)
(?)-¦Â-Pinene

>  <Synonyms> (2,658)
Nopinene

>  <Target> (2,658)
Others

>  <Form> (2,658)
free base

>  <CAS> (2,658)
18172-67-3

>  <URL> (2,658)
http://www.selleck.cn/products/pinene.html

$$$$

csChFnd80/10092410252D

  4  3  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,659)
2659

>  <Formula> (2,659)
CNNaS

>  <MolWeight> (2,659)
81.07217

>  <Cat> (2,659)
S6281

>  <Name> (2,659)
Sodium Thiocyanate

>  <Synonyms> (2,659)
Sodium rhodanide, Sodium sulfocyanate, Sodium rhodanate

>  <Target> (2,659)
Others

>  <Form> (2,659)
free base

>  <CAS> (2,659)
540-72-7

>  <URL> (2,659)
http://www.selleck.cn/products/sodium-thiocyanate.html

$$$$

csChFnd80/10092410252D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.3471    1.8628    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3651    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,660)
2660

>  <Formula> (2,660)
C8H20BrN

>  <MolWeight> (2,660)
210.1551

>  <Cat> (2,660)
S6284

>  <Name> (2,660)
Tetraethylammonium bromide

>  <Synonyms> (2,660)
TEAB, TEA bromide

>  <Target> (2,660)
Potassium Channel

>  <Form> (2,660)
bromide

>  <CAS> (2,660)
71-91-0

>  <URL> (2,660)
http://www.selleck.cn/products/tetraethylammonium-bromide.html

$$$$

csChFnd80/10092410252D

 42 41  0  0  0  0  0  0  0  0999 V2000
   16.9741    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    7.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    7.5807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3247    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4978    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9184    0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    2.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 28  1  0  0  0  0
  6 21  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Mol_ID> (2,661)
2661

>  <Formula> (2,661)
C26H38Cl2N10O4

>  <MolWeight> (2,661)
625.55052

>  <Cat> (2,661)
S6288

>  <Name> (2,661)
Chlorhexidine diacetate

>  <Synonyms> (2,661)
Hibitane diacetate

>  <Target> (2,661)
Anti-infection

>  <Form> (2,661)
diacetate

>  <CAS> (2,661)
56-95-1

>  <URL> (2,661)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,662)
2662

>  <Formula> (2,662)
C8H16O2

>  <MolWeight> (2,662)
144.21144

>  <Cat> (2,662)
S6296

>  <Name> (2,662)
Octanoic acid

>  <Synonyms> (2,662)
caprylic acid

>  <Target> (2,662)
Others

>  <Form> (2,662)
free base

>  <CAS> (2,662)
124-07-2

>  <URL> (2,662)
http://www.selleck.cn/products/octanoic-acid.html

$$$$

csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  1  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,663)
2663

>  <Formula> (2,663)
C11H13NO4

>  <MolWeight> (2,663)
223.22522

>  <Cat> (2,663)
S6316

>  <Name> (2,663)
N-Acetyl-L-tyrosine

>  <Synonyms> (2,663)
N/A

>  <Target> (2,663)
Others

>  <Form> (2,663)
free base

>  <CAS> (2,663)
537-55-3

>  <URL> (2,663)
http://www.selleck.cn/products/n-acetyl-l-tyrosine.html

$$$$

csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    7.9738    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    3.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033    5.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,664)
2664

>  <Formula> (2,664)
C11H14N2O

>  <MolWeight> (2,664)
190.24166

>  <Cat> (2,664)
S6324

>  <Name> (2,664)
5-Methoxytryptamine

>  <Synonyms> (2,664)
Mexamine, Methoxytryptamine

>  <Target> (2,664)
5-HT Receptor

>  <Form> (2,664)
free base

>  <CAS> (2,664)
608-07-1

>  <URL> (2,664)
http://www.selleck.cn/products/5-methoxytryptamine.html

$$$$

csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,665)
2665

>  <Formula> (2,665)
C7H8O3

>  <MolWeight> (2,665)
140.13662

>  <Cat> (2,665)
S6335

>  <Name> (2,665)
2-Ethyl-3-hydroxy-4H-pyran-4-one

>  <Synonyms> (2,665)
2-Ethyl-3-hydroxy-4H-pyran-4-one, 2-Ethyl pyromeconic acid

>  <Target> (2,665)
Others

>  <Form> (2,665)
free base

>  <CAS> (2,665)
4940-11-8

>  <URL> (2,665)
http://www.selleck.cn/products/ethyl-maltol.html

$$$$

csChFnd80/10092410252D

 33 32  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,666)
2666

>  <Formula> (2,666)
C27H50O6

>  <MolWeight> (2,666)
470.6823

>  <Cat> (2,666)
S6342

>  <Name> (2,666)
Glycerol Tri-n-octanoate

>  <Synonyms> (2,666)
Glycerol trioctanoate, Glycerol tricaprylate, Trioctanoin, Tricaprylin

>  <Target> (2,666)
Others

>  <Form> (2,666)
free base

>  <CAS> (2,666)
538-23-8

>  <URL> (2,666)
http://www.selleck.cn/products/glycerol-tri-n-octanoate.html

$$$$

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C6H10O7

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D-Glucopyranuronic Acid

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free base

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6556-12-3

>  <URL> (2,667)
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csChFnd80/10092410252D

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N/A

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Others

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5328-37-0

>  <URL> (2,668)
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csChFnd80/10092410252D

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2669

>  <Formula> (2,669)
C25H23FN8O2S2

>  <MolWeight> (2,669)
550.6309232

>  <Cat> (2,669)
S7564

>  <Name> (2,669)
SAR125844

>  <Synonyms> (2,669)
N/A

>  <Target> (2,669)
c-Met

>  <Form> (2,669)
free base

>  <CAS> (2,669)
1116743-46-4

>  <URL> (2,669)
http://www.selleck.cn/products/sar125844.html

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>  <Formula> (2,670)
C25H27N3O5

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>  <Cat> (2,670)
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>  <Synonyms> (2,670)
N/A

>  <Target> (2,670)
Immunology & Inflamm

>  <Form> (2,670)
free base

>  <CAS> (2,670)
1323403-33-3

>  <URL> (2,670)
http://www.selleck.cn/products/iberdomide.html

$$$$

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2671

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C14H21N5O2S

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JAK

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free base

>  <CAS> (2,671)
1622902-68-4

>  <URL> (2,671)
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    1.2124    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,672)
2672

>  <Formula> (2,672)
C4H11N3O3

>  <MolWeight> (2,672)
149.14844

>  <Cat> (2,672)
S6023

>  <Name> (2,672)
Creatine monohydrate

>  <Synonyms> (2,672)
Methylguanidoacetic acid monohydrate

>  <Target> (2,672)
Others

>  <Form> (2,672)
monohydrate

>  <CAS> (2,672)
6020-87-7

>  <URL> (2,672)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/10092410252D

 27 27  0  0  0  0  0  0  0  0999 V2000
   10.9523    6.2603    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    8.3674    5.5497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.6428    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.1326    3.3893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    3.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    4.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    4.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    2.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5218    4.8497    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.7218    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9218    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348    3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9218    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  2  0  0  0  0
 13 24  2  0  0  0  0
 13 26  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,673)
2673

>  <Formula> (2,673)
C12H19ClN4O7P2S

>  <MolWeight> (2,673)
460.767382

>  <Cat> (2,673)
S6102

>  <Name> (2,673)
Thiamine pyrophosphate hydrochloride

>  <Synonyms> (2,673)
cocarboxylase hydrochloride

>  <Target> (2,673)
Vitamin

>  <Form> (2,673)
hydrochloride

>  <CAS> (2,673)
154-87-0

>  <URL> (2,673)
http://www.selleck.cn/products/thiamine-pyrophosphate-hydrochloride.html

$$$$

csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  6  0  0  0
  7  9  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
>  <Mol_ID> (2,674)
2674

>  <Formula> (2,674)
C6H12O6

>  <MolWeight> (2,674)
180.15588

>  <Cat> (2,674)
S6176

>  <Name> (2,674)
scyllo-Inositol

>  <Synonyms> (2,674)
Scyllitol, Cocositol, Quercinitol, AZD 103, scyllo-Cyclohexanehexol

>  <Target> (2,674)
Others

>  <Form> (2,674)
free base

>  <CAS> (2,674)
488-59-5

>  <URL> (2,674)
http://www.selleck.cn/products/scyllo-inositol.html

$$$$

csChFnd80/10092410252D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.0932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6280    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,675)
2675

>  <Formula> (2,675)
C3H7NO3

>  <MolWeight> (2,675)
105.09258

>  <Cat> (2,675)
S6224

>  <Name> (2,675)
(R)-Serine

>  <Synonyms> (2,675)
N/A

>  <Target> (2,675)
Others

>  <Form> (2,675)
free base

>  <CAS> (2,675)
312-84-5

>  <URL> (2,675)
http://www.selleck.cn/products/r-serine.html

$$$$

csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8505    1.4009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6363    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,676)
2676

>  <Formula> (2,676)
C5H9NO4

>  <MolWeight> (2,676)
147.12926

>  <Cat> (2,676)
S6266

>  <Name> (2,676)
(S)-Glutamic acid

>  <Synonyms> (2,676)
L-Glutamic acid

>  <Target> (2,676)
GluR

>  <Form> (2,676)
free base

>  <CAS> (2,676)
56-86-0

>  <URL> (2,676)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/10092410252D

 38 36  0  0  0  0  0  0  0  0999 V2000
    7.2483    7.5001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    6.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483    7.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    8.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6483    7.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    5.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0397    4.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    6.0897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8613    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2521    3.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    7.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    4.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8613    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    4.0279    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    8.1890    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    3.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    1.2094    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7684    5.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1684    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3989    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    6.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    8.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    9.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    1.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2914    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    4.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    6.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    3.0636    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   11.4869    1.2726    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 11 16  1  1  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 23 31  2  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
A   37
?xNa+?
A   38
yH2O
M  END
>  <Mol_ID> (2,677)
2677

>  <Formula> (2,677)
C6H18O24P6R2

>  <MolWeight> (2,677)
660.035286

>  <Cat> (2,677)
S6315

>  <Name> (2,677)
Sodium phytate hydrate

>  <Synonyms> (2,677)
phytic acid sodium hydrate, Dodecasodium phytate, myo-inositol hexakis, Inositol hexakisphosphate

>  <Target> (2,677)
Others

>  <Form> (2,677)
hydrate

>  <CAS> (2,677)
14306-25-3

>  <URL> (2,677)
http://www.selleck.cn/products/sodium-phytate-hydrate.html

$$$$

csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,678)
2678

>  <Formula> (2,678)
C18H20FN3O4

>  <MolWeight> (2,678)
361.3675032

>  <Cat> (2,678)
S1463

>  <Name> (2,678)
Ofloxacin

>  <Synonyms> (2,678)
DL8280

>  <Target> (2,678)
Topoisomerase

>  <Form> (2,678)
Free Base

>  <CAS> (2,678)
82419-36-1

>  <URL> (2,678)
http://www.selleck.cn/products/Ofloxacin(Floxin).html

$$$$

csChFnd80/10092410252D

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  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,679)
2679

>  <Formula> (2,679)
C16H24N2O4

>  <MolWeight> (2,679)
308.37276

>  <Cat> (2,679)
S1591

>  <Name> (2,679)
Bestatin

>  <Synonyms> (2,679)
Ubenimex

>  <Target> (2,679)
Immunology & Inflamm

>  <Form> (2,679)
Free Base

>  <CAS> (2,679)
58970-76-6

>  <URL> (2,679)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/10092410252D

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   13.3256   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5381   16.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4179    6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.6345    8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0335    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8833    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3628    1.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4849    0.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5585    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0251   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2418   16.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4584   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709   16.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666   12.0762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   29.0915   12.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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M  END
>  <Mol_ID> (2,680)
2680

>  <Formula> (2,680)
C66H101N17O16SZn

>  <MolWeight> (2,680)
1486.06744

>  <Cat> (2,680)
S1791

>  <Name> (2,680)
Bacitracin Zinc

>  <Synonyms> (2,680)
N/A

>  <Target> (2,680)
Anti-infection

>  <Form> (2,680)
Free Base

>  <CAS> (2,680)
1405-89-6

>  <URL> (2,680)
http://www.selleck.cn/products/bacitracin-zinc.html

$$$$

csChFnd80/10092410252D

 11  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,681)
2681

>  <Formula> (2,681)
C7H16ClNO2

>  <MolWeight> (2,681)
181.66044

>  <Cat> (2,681)
S1805

>  <Name> (2,681)
Acetylcholine Chloride

>  <Synonyms> (2,681)
N/A

>  <Target> (2,681)
AChR

>  <Form> (2,681)
Chloride

>  <CAS> (2,681)
60-31-1

>  <URL> (2,681)
http://www.selleck.cn/products/Acetylcholine-chloride.html

$$$$

csChFnd80/10092410252D

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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 12 13  1  0  0  0  0
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  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,682)
2682

>  <Formula> (2,682)
C12H15ClO3

>  <MolWeight> (2,682)
242.6987

>  <Cat> (2,682)
S1820

>  <Name> (2,682)
Clofibrate

>  <Synonyms> (2,682)
N/A

>  <Target> (2,682)
Others

>  <Form> (2,682)
Free Base

>  <CAS> (2,682)
637-07-0

>  <URL> (2,682)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

$$$$

csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  3  8  1  0  0  0  0
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  4 13  1  0  0  0  0
  1  3  1  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (2,683)
2683

>  <Formula> (2,683)
C22H26O4

>  <MolWeight> (2,683)
354.43944

>  <Cat> (2,683)
S2072

>  <Name> (2,683)
Seratrodast(AA-2414, ABT-001)

>  <Synonyms> (2,683)
N/A

>  <Target> (2,683)
Others

>  <Form> (2,683)
Free Base

>  <CAS> (2,683)
112665-43-7

>  <URL> (2,683)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,684)
2684

>  <Formula> (2,684)
C26H31Cl2N7O3

>  <MolWeight> (2,684)
560.47544

>  <Cat> (2,684)
S2183

>  <Name> (2,684)
BGJ398 (NVP-BGJ398|Infigratinib)

>  <Synonyms> (2,684)
N/A

>  <Target> (2,684)
FGFR

>  <Form> (2,684)
Free Base

>  <CAS> (2,684)
872511-34-7

>  <URL> (2,684)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

$$$$

csChFnd80/10092410252D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,685)
2685

>  <Formula> (2,685)
C18H21F2N7O

>  <MolWeight> (2,685)
389.4024464

>  <Cat> (2,685)
S8804

>  <Name> (2,685)
PF-06700841

>  <Synonyms> (2,685)
PF-841

>  <Target> (2,685)
JAK

>  <Form> (2,685)
Free Base

>  <CAS> (2,685)
1883299-62-4

>  <URL> (2,685)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/10092410252D

 39 43  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,686)
C30H35N7O2

>  <MolWeight> (2,686)
525.6446

>  <Cat> (2,686)
S8817

>  <Name> (2,686)
HS-10296

>  <Synonyms> (2,686)
N/A

>  <Target> (2,686)
EGFR

>  <Form> (2,686)
Free Base

>  <CAS> (2,686)
1899921-05-1

>  <URL> (2,686)
http://www.selleck.cn/products/hs-10296.html

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2687

>  <Formula> (2,687)
C20H22F9N3O2

>  <MolWeight> (2,687)
507.3932088

>  <Cat> (2,687)
S8823

>  <Name> (2,687)
ABX-1431

>  <Synonyms> (2,687)
N/A

>  <Target> (2,687)
Lipase

>  <Form> (2,687)
Free Base

>  <CAS> (2,687)
1446817-84-0

>  <URL> (2,687)
http://www.selleck.cn/products/abx-1431.html

$$$$

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>  <Mol_ID> (2,688)
2688

>  <Formula> (2,688)
C26H33NO2

>  <MolWeight> (2,688)
391.54572

>  <Cat> (2,688)
S2246

>  <Name> (2,688)
Abiraterone Acetate

>  <Synonyms> (2,688)
CB7630

>  <Target> (2,688)
P450 (e.g. CYP17)

>  <Form> (2,688)
Acetate

>  <CAS> (2,688)
154229-18-2

>  <URL> (2,688)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

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2689

>  <Formula> (2,689)
C19H17N3O

>  <MolWeight> (2,689)
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>  <Cat> (2,689)
S2382

>  <Name> (2,689)
Evodiamine

>  <Synonyms> (2,689)
Isoevodiamine

>  <Target> (2,689)
NF-¦ÊB

>  <Form> (2,689)
Free Base

>  <CAS> (2,689)
518-17-2

>  <URL> (2,689)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

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 46 52  0  0  0  0  0  0  0  0999 V2000
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 21 25  1  0  0  0  0
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 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 32  1  1  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,690)
2690

>  <Formula> (2,690)
C38H42N2O6

>  <MolWeight> (2,690)
622.74988

>  <Cat> (2,690)
S2403

>  <Name> (2,690)
Tetrandrine

>  <Synonyms> (2,690)
Fanchinine

>  <Target> (2,690)
Calcium Channel

>  <Form> (2,690)
Free Base

>  <CAS> (2,690)
518-34-3

>  <URL> (2,690)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,691)
2691

>  <Formula> (2,691)
C21H28O2

>  <MolWeight> (2,691)
312.44582

>  <Cat> (2,691)
S2611

>  <Name> (2,691)
Ethisterone

>  <Synonyms> (2,691)
N/A

>  <Target> (2,691)
Estrogen/progestogen

>  <Form> (2,691)
Free Base

>  <CAS> (2,691)
434-03-7

>  <URL> (2,691)
http://www.selleck.cn/products/ethisterone.html

$$$$

csChFnd80/10092410252D

 37 42  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 30  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,692)
2692

>  <Formula> (2,692)
C27H27N7O2S

>  <MolWeight> (2,692)
513.61398

>  <Cat> (2,692)
S2684

>  <Name> (2,692)
CX-5461

>  <Synonyms> (2,692)
N/A

>  <Target> (2,692)
DNA/RNA Synthesis

>  <Form> (2,692)
Free Base

>  <CAS> (2,692)
1138549-36-6

>  <URL> (2,692)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,693)
2693

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C13H8Cl2N2O4

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327.11962

>  <Cat> (2,693)
S3030

>  <Name> (2,693)
Niclosamide

>  <Synonyms> (2,693)
Niclocide

>  <Target> (2,693)
STAT

>  <Form> (2,693)
Free Base

>  <CAS> (2,693)
50-65-7

>  <URL> (2,693)
http://www.selleck.cn/products/niclosamide-niclocide.html

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csChFnd80/10092410252D

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2694

>  <Formula> (2,694)
C9H11NO5

>  <MolWeight> (2,694)
213.18734

>  <Cat> (2,694)
S3041

>  <Name> (2,694)
Droxidopa

>  <Synonyms> (2,694)
L-DOPS

>  <Target> (2,694)
Adrenergic Receptor

>  <Form> (2,694)
Free Base

>  <CAS> (2,694)
23651-95-8

>  <URL> (2,694)
http://www.selleck.cn/products/droxidopa-l-dops.html

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csChFnd80/10092410252D

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  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,695)
2695

>  <Formula> (2,695)
C14H20ClN3O3S

>  <MolWeight> (2,695)
345.8449

>  <Cat> (2,695)
S4316

>  <Name> (2,695)
Clopamide

>  <Synonyms> (2,695)
N/A

>  <Target> (2,695)
Others

>  <Form> (2,695)
Free Base

>  <CAS> (2,695)
636-54-4

>  <URL> (2,695)
http://www.selleck.cn/products/clopamide.html

$$$$

csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,696)
2696

>  <Formula> (2,696)
C20H18F2N3NaO5

>  <MolWeight> (2,696)
441.3605964

>  <Cat> (2,696)
S4642

>  <Name> (2,696)
Dolutegravir Sodium

>  <Synonyms> (2,696)
GSK-1349572A

>  <Target> (2,696)
Integrase

>  <Form> (2,696)
Sodium

>  <CAS> (2,696)
1051375-19-9

>  <URL> (2,696)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/10092410252D

 33 35  0  0  0  0  0  0  0  0999 V2000
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2697

>  <Formula> (2,697)
C24H28ClN5O3

>  <MolWeight> (2,697)
469.96382

>  <Cat> (2,697)
S4672

>  <Name> (2,697)
Dimenhydrinate

>  <Synonyms> (2,697)
N/A

>  <Target> (2,697)
Others

>  <Form> (2,697)
Free Base

>  <CAS> (2,697)
523-87-5

>  <URL> (2,697)
http://www.selleck.cn/products/dimenhydrinate.html

$$$$

csChFnd80/10092410252D

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2698

>  <Formula> (2,698)
C4H6O4S2

>  <MolWeight> (2,698)
182.21804

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S4692

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Succimer

>  <Synonyms> (2,698)
DMSA, meso-2,3-dimercaptosuccinic acid

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Others

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Free Base

>  <CAS> (2,698)
304-55-2

>  <URL> (2,698)
http://www.selleck.cn/products/succimer.html

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M  END
>  <Mol_ID> (2,699)
2699

>  <Formula> (2,699)
C16H17N5O7S2

>  <MolWeight> (2,699)
455.46548

>  <Cat> (2,699)
S4720

>  <Name> (2,699)
Cefotaxime

>  <Synonyms> (2,699)
N/A

>  <Target> (2,699)
Anti-infection

>  <Form> (2,699)
Free Base

>  <CAS> (2,699)
63527-52-6

>  <URL> (2,699)
http://www.selleck.cn/products/cefotaxime.html

$$$$

csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,700)
2700

>  <Formula> (2,700)
C10H8OS3

>  <MolWeight> (2,700)
240.36492

>  <Cat> (2,700)
S4744

>  <Name> (2,700)
Anethole trithione

>  <Synonyms> (2,700)
N/A

>  <Target> (2,700)
Others

>  <Form> (2,700)
Free Base

>  <CAS> (2,700)
532-11-6

>  <URL> (2,700)
http://www.selleck.cn/products/anethole-trithione.html

$$$$

csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.0983    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,701)
2701

>  <Formula> (2,701)
C7H9ClN2

>  <MolWeight> (2,701)
156.61276

>  <Cat> (2,701)
S4956

>  <Name> (2,701)
Benzamidine HCl

>  <Synonyms> (2,701)
N/A

>  <Target> (2,701)
Serine/threonin kina

>  <Form> (2,701)
HCl

>  <CAS> (2,701)
1670-14-0

>  <URL> (2,701)
http://www.selleck.cn/products/benzamidine-hcl.html

$$$$

csChFnd80/10092410252D

 20 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
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  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,702)
2702

>  <Formula> (2,702)
C13H11Cl2NaO4

>  <MolWeight> (2,702)
325.11981

>  <Cat> (2,702)
S5847

>  <Name> (2,702)
Ethacrynate Sodium

>  <Synonyms> (2,702)
ethacrynic acid sodium

>  <Target> (2,702)
Others

>  <Form> (2,702)
Sodium

>  <CAS> (2,702)
6500-81-8

>  <URL> (2,702)
http://www.selleck.cn/products/ethacrynate-sodium.html

$$$$

csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.9590    2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,703)
2703

>  <Formula> (2,703)
C18H23N3O5

>  <MolWeight> (2,703)
361.39232

>  <Cat> (2,703)
S5848

>  <Name> (2,703)
Frovatriptan Succinate

>  <Synonyms> (2,703)
N/A

>  <Target> (2,703)
5-HT Receptor

>  <Form> (2,703)
Succinate

>  <CAS> (2,703)
158930-09-7

>  <URL> (2,703)
http://www.selleck.cn/products/frovatriptan-succinate.html

$$$$

csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
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 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,704)
2704

>  <Formula> (2,704)
C16H24N2

>  <MolWeight> (2,704)
244.37516

>  <Cat> (2,704)
S5854

>  <Name> (2,704)
Xylometazoline

>  <Synonyms> (2,704)
Ba-11391, otrivine, rhinoxilin

>  <Target> (2,704)
Others

>  <Form> (2,704)
Free Base

>  <CAS> (2,704)
526-36-3

>  <URL> (2,704)
http://www.selleck.cn/products/xylometazoline.html

$$$$

csChFnd80/10092410252D

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   10.1763    4.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    6.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,705)
2705

>  <Formula> (2,705)
C19H22ClN5O

>  <MolWeight> (2,705)
371.86388

>  <Cat> (2,705)
S5857

>  <Name> (2,705)
Trazodone

>  <Synonyms> (2,705)
AF-1161

>  <Target> (2,705)
5-HT Receptor

>  <Form> (2,705)
Free Base

>  <CAS> (2,705)
19794-93-5

>  <URL> (2,705)
http://www.selleck.cn/products/trazodone.html

$$$$

csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 15  1  0  0  0  0
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 10 12  2  0  0  0  0
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 13 18  1  0  0  0  0
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 15 21  1  0  0  0  0
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 16 24  2  0  0  0  0
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M  END
>  <Mol_ID> (2,706)
2706

>  <Formula> (2,706)
C21H22N2O7

>  <MolWeight> (2,706)
414.40858

>  <Cat> (2,706)
S5859

>  <Name> (2,706)
Sancycline

>  <Synonyms> (2,706)
Bonomycin, Norcycline, GS 2147

>  <Target> (2,706)
Anti-infection

>  <Form> (2,706)
Free Base

>  <CAS> (2,706)
808-26-4

>  <URL> (2,706)
http://www.selleck.cn/products/sancycline.html

$$$$

csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6572    2.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6438    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2191    0.7116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (2,707)
2707

>  <Formula> (2,707)
C10H20O

>  <MolWeight> (2,707)
156.2652

>  <Cat> (2,707)
S5868

>  <Name> (2,707)
DL-Menthol

>  <Synonyms> (2,707)
N/A

>  <Target> (2,707)
Others

>  <Form> (2,707)
Free Base

>  <CAS> (2,707)
89-78-1

>  <URL> (2,707)
http://www.selleck.cn/products/dl-menthol.html

$$$$

csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,708)
2708

>  <Formula> (2,708)
C14H12O5

>  <MolWeight> (2,708)
260.24208

>  <Cat> (2,708)
S5887

>  <Name> (2,708)
Khellin

>  <Synonyms> (2,708)
Amicardine, Corafurone, Methafrone

>  <Target> (2,708)
Anti-infection

>  <Form> (2,708)
Free Base

>  <CAS> (2,708)
82-02-0

>  <URL> (2,708)
http://www.selleck.cn/products/khellin.html

$$$$

csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
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 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (2,709)
2709

>  <Formula> (2,709)
C14H14N8O4S3

>  <MolWeight> (2,709)
454.50716

>  <Cat> (2,709)
S5936

>  <Name> (2,709)
Cefazolin

>  <Synonyms> (2,709)
N/A

>  <Target> (2,709)
Anti-infection

>  <Form> (2,709)
Free Base

>  <CAS> (2,709)
25953-19-9

>  <URL> (2,709)
http://www.selleck.cn/products/cefazolin.html

$$$$

csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
   13.0672    2.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2674    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4675    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1396    2.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  7  8  1  1  0  0  0
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 10 14  2  0  0  0  0
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 17 22  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
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M  END
>  <Mol_ID> (2,710)
2710

>  <Formula> (2,710)
C24H28N2O5

>  <MolWeight> (2,710)
424.48952

>  <Cat> (2,710)
S5938

>  <Name> (2,710)
Benazepril

>  <Synonyms> (2,710)
N/A

>  <Target> (2,710)
Others

>  <Form> (2,710)
Free Base

>  <CAS> (2,710)
86541-75-5

>  <URL> (2,710)
http://www.selleck.cn/products/benazepril.html

$$$$

csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,711)
2711

>  <Formula> (2,711)
C16H21Cl2N3O2

>  <MolWeight> (2,711)
358.26284

>  <Cat> (2,711)
S5939

>  <Name> (2,711)
Bendamustine

>  <Synonyms> (2,711)
SDX105

>  <Target> (2,711)
Others

>  <Form> (2,711)
Free Base

>  <CAS> (2,711)
16506-27-7

>  <URL> (2,711)
http://www.selleck.cn/products/bendamustine.html

$$$$

csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  6  0  0  0
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 21  2  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
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 25  5  2  0  0  0  0
  6 23  1  0  0  0  0
  8  6  2  0  0  0  0
 17  6  1  0  0  0  0
 24  7  2  0  0  0  0
 19  9  2  0  0  0  0
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 12 11  1  0  0  0  0
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 22 21  1  0  0  0  0
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M  END
>  <Mol_ID> (2,712)
2712

>  <Formula> (2,712)
C21H25ClN2O3

>  <MolWeight> (2,712)
388.8878

>  <Cat> (2,712)
S5940

>  <Name> (2,712)
Bepotastine

>  <Synonyms> (2,712)
N/A

>  <Target> (2,712)
Histamine Receptor

>  <Form> (2,712)
Free Base

>  <CAS> (2,712)
125602-71-3

>  <URL> (2,712)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,713)
2713

>  <Formula> (2,713)
C14H20Br2N2

>  <MolWeight> (2,713)
376.13

>  <Cat> (2,713)
S5943

>  <Name> (2,713)
Bromhexine

>  <Synonyms> (2,713)
N/A

>  <Target> (2,713)
Others

>  <Form> (2,713)
Free Base

>  <CAS> (2,713)
3572-43-8

>  <URL> (2,713)
http://www.selleck.cn/products/bromhexine.html

$$$$

csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  3  2  0  0  0  0
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  2  5  2  0  0  0  0
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  4  9  2  0  0  0  0
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M  END
>  <Mol_ID> (2,714)
2714

>  <Formula> (2,714)
C23H27N

>  <MolWeight> (2,714)
317.46718

>  <Cat> (2,714)
S5944

>  <Name> (2,714)
Butenafine

>  <Synonyms> (2,714)
N/A

>  <Target> (2,714)
Anti-infection

>  <Form> (2,714)
Free Base

>  <CAS> (2,714)
101828-21-1

>  <URL> (2,714)
http://www.selleck.cn/products/butenafine.html

$$$$

csChFnd80/10092410252D

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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,715)
2715

>  <Formula> (2,715)
C20H22ClN3O

>  <MolWeight> (2,715)
355.86118

>  <Cat> (2,715)
S5948

>  <Name> (2,715)
Amodiaquine

>  <Synonyms> (2,715)
N/A

>  <Target> (2,715)
Anti-infection

>  <Form> (2,715)
Free Base

>  <CAS> (2,715)
86-42-0

>  <URL> (2,715)
http://www.selleck.cn/products/amodiaquine.html

$$$$

csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    6.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    8.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    8.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    8.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2041    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251    0.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4741    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    6.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    8.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,716)
2716

>  <Formula> (2,716)
C16H17N3O7S2

>  <MolWeight> (2,716)
427.45208

>  <Cat> (2,716)
S5951

>  <Name> (2,716)
Cefoxitin

>  <Synonyms> (2,716)
N/A

>  <Target> (2,716)
Anti-infection

>  <Form> (2,716)
Free Base

>  <CAS> (2,716)
35607-66-0

>  <URL> (2,716)
http://www.selleck.cn/products/cefoxitin.html

$$$$

csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,717)
2717

>  <Formula> (2,717)
C6H13NO5

>  <MolWeight> (2,717)
179.17112

>  <Cat> (2,717)
S6400

>  <Name> (2,717)
Glucosamine

>  <Synonyms> (2,717)
2-amino-2-deoxy-D-glucose

>  <Target> (2,717)
Others

>  <Form> (2,717)
Free Base

>  <CAS> (2,717)
3416-24-8

>  <URL> (2,717)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/10092410252D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,718)
2718

>  <Formula> (2,718)
C2H7NS

>  <MolWeight> (2,718)
77.14868

>  <Cat> (2,718)
S6402

>  <Name> (2,718)
2-Aminoethanethiol

>  <Synonyms> (2,718)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercapt

>  <Target> (2,718)
Others

>  <Form> (2,718)
Free Base

>  <CAS> (2,718)
60-23-1

>  <URL> (2,718)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.3950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    1.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7127    0.1603    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.6873    2.5858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,719)
2719

>  <Formula> (2,719)
C7H7ClNNaO2S

>  <MolWeight> (2,719)
227.64375

>  <Cat> (2,719)
S6403

>  <Name> (2,719)
Chloramine-T

>  <Synonyms> (2,719)
N/A

>  <Target> (2,719)
Others

>  <Form> (2,719)
Free Base

>  <CAS> (2,719)
127-65-1

>  <URL> (2,719)
http://www.selleck.cn/products/chloramine-t.html

$$$$

csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,720)
2720

>  <Formula> (2,720)
C7H7NO2

>  <MolWeight> (2,720)
137.13598

>  <Cat> (2,720)
S6404

>  <Name> (2,720)
Salicylamide

>  <Synonyms> (2,720)
o-hydroxybenzamide

>  <Target> (2,720)
Immunology & Inflamm

>  <Form> (2,720)
Free Base

>  <CAS> (2,720)
65-45-2

>  <URL> (2,720)
http://www.selleck.cn/products/salicylamide.html

$$$$

csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,721)
2721

>  <Formula> (2,721)
C15H22O3

>  <MolWeight> (2,721)
250.33338

>  <Cat> (2,721)
S6405

>  <Name> (2,721)
Octisalate

>  <Synonyms> (2,721)
Ethylhexyl Salicylate, Octyl salicylate

>  <Target> (2,721)
Others

>  <Form> (2,721)
Free Base

>  <CAS> (2,721)
118-60-5

>  <URL> (2,721)
http://www.selleck.cn/products/octisalate.html

$$$$

csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402    1.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,722)
2722

>  <Formula> (2,722)
C12H19Cl2NO

>  <MolWeight> (2,722)
264.19136

>  <Cat> (2,722)
S6407

>  <Name> (2,722)
Tulobuterol hydrochloride

>  <Synonyms> (2,722)
N/A

>  <Target> (2,722)
Adrenergic Receptor

>  <Form> (2,722)
hydrochloride

>  <CAS> (2,722)
56776-01-3

>  <URL> (2,722)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/10092410252D

 24 24  0  0  0  0  0  0  0  0999 V2000
    8.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1221    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6134    3.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    3.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5656    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,723)
2723

>  <Formula> (2,723)
C21H45N3

>  <MolWeight> (2,723)
339.6021

>  <Cat> (2,723)
S6408

>  <Name> (2,723)
Hexetidine

>  <Synonyms> (2,723)
N/A

>  <Target> (2,723)
Anti-infection

>  <Form> (2,723)
Free Base

>  <CAS> (2,723)
141-94-6

>  <URL> (2,723)
http://www.selleck.cn/products/hexetidine.html

$$$$

csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,724)
2724

>  <Formula> (2,724)
C18H27NO3

>  <MolWeight> (2,724)
305.41188

>  <Cat> (2,724)
S6409

>  <Name> (2,724)
Zucapsaicin

>  <Synonyms> (2,724)
N/A

>  <Target> (2,724)
TRPV

>  <Form> (2,724)
Free Base

>  <CAS> (2,724)
25775-90-0

>  <URL> (2,724)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,725)
2725

>  <Formula> (2,725)
C19H20ClN3

>  <MolWeight> (2,725)
325.8352

>  <Cat> (2,725)
S6410

>  <Name> (2,725)
Clemizole

>  <Synonyms> (2,725)
N/A

>  <Target> (2,725)
Histamine Receptor

>  <Form> (2,725)
Free Base

>  <CAS> (2,725)
442-52-4

>  <URL> (2,725)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1556    3.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.0413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2539    2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.7516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6620    2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,726)
2726

>  <Formula> (2,726)
C9H14N4O3

>  <MolWeight> (2,726)
226.23246

>  <Cat> (2,726)
S6411

>  <Name> (2,726)
Nimorazole

>  <Synonyms> (2,726)
N/A

>  <Target> (2,726)
Anti-infection

>  <Form> (2,726)
Free Base

>  <CAS> (2,726)
6506-37-2

>  <URL> (2,726)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/10092410252D

 38 41  0  0  0  0  0  0  0  0999 V2000
   13.6467    6.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3947    8.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3396    7.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190    8.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2754    6.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2258    5.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    9.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9608    1.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6191    5.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4094    4.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    8.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949   10.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3817    2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3495    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1378    1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   11.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7270    8.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683   10.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1981    3.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9884    2.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    8.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6766   11.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5275    1.0045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.9282    0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1646    2.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5589    2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3225    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   11.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543   11.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   10.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   10.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   10.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   12.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5557    6.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9431    7.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   13.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7718    5.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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1577222-14-0 

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 107233-08-9

>  <URL> (2,729)
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268203-93-6

>  <URL> (2,730)
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29216-28-2

>  <URL> (2,731)
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    9.5675    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 22 24  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,732)
2732

>  <Formula> (2,732)
C21H13F3N2O4

>  <MolWeight> (2,732)
414.3341296

>  <Cat> (2,732)
S6439

>  <Name> (2,732)
Talniflumate

>  <Synonyms> (2,732)
N/A

>  <Target> (2,732)
Immunology & Inflamm

>  <Form> (2,732)
Free Base

>  <CAS> (2,732)
66898-62-2

>  <URL> (2,732)
http://www.selleck.cn/products/talniflumate.html

$$$$

csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    4.2054    0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3102    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,733)
2733

>  <Formula> (2,733)
C7H5Cl2NO4S

>  <MolWeight> (2,733)
270.0899

>  <Cat> (2,733)
S6440

>  <Name> (2,733)
Halazone

>  <Synonyms> (2,733)
Pantocide, p-sulfondichloramidobenzoic acid

>  <Target> (2,733)
Others

>  <Form> (2,733)
Free Base

>  <CAS> (2,733)
80-13-7

>  <URL> (2,733)
http://www.selleck.cn/products/halazone.html

$$$$

csChFnd80/10092410252D

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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 17 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
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 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
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 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
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 32 38  2  0  0  0  0
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 35 40  1  0  0  0  0
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M  END
>  <Mol_ID> (2,734)
2734

>  <Formula> (2,734)
C33H44N4O10

>  <MolWeight> (2,734)
656.72326

>  <Cat> (2,734)
S6441

>  <Name> (2,734)
Riboflavin Tetrabutyrate

>  <Synonyms> (2,734)
N/A

>  <Target> (2,734)
Others

>  <Form> (2,734)
Tetrabutyrate

>  <CAS> (2,734)
752-56-7 

>  <URL> (2,734)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,735)
2735

>  <Formula> (2,735)
C9H11ClO3

>  <MolWeight> (2,735)
202.63484

>  <Cat> (2,735)
S6442

>  <Name> (2,735)
Chlorphenesin

>  <Synonyms> (2,735)
N/A

>  <Target> (2,735)
Anti-infection

>  <Form> (2,735)
Free Base

>  <CAS> (2,735)
104-29-0

>  <URL> (2,735)
http://www.selleck.cn/products/chlorphenesin.html

$$$$

csChFnd80/10092410252D

 28 33  0  0  0  0  0  0  0  0999 V2000
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 16  1  1  0  0  0  0
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M  END
>  <Mol_ID> (2,736)
2736

>  <Formula> (2,736)
C18H12CrN3O6

>  <MolWeight> (2,736)
418.30048

>  <Cat> (2,736)
S6443

>  <Name> (2,736)
Chromium picolinate

>  <Synonyms> (2,736)
N/A

>  <Target> (2,736)
Others

>  <Form> (2,736)
Free Base

>  <CAS> (2,736)
14639-25-9

>  <URL> (2,736)
http://www.selleck.cn/products/chromium-picolinate.html

$$$$

csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    8.4876    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7076    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    1.4299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,737)
2737

>  <Formula> (2,737)
C13H9Cl3N2O

>  <MolWeight> (2,737)
315.58236

>  <Cat> (2,737)
S6444

>  <Name> (2,737)
Triclocarban

>  <Synonyms> (2,737)
N/A

>  <Target> (2,737)
Anti-infection

>  <Form> (2,737)
Free Base

>  <CAS> (2,737)
101-20-2

>  <URL> (2,737)
http://www.selleck.cn/products/triclocarban.html

$$$$

csChFnd80/10092410252D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.5260    6.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    6.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507    5.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1754    7.7841    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9467    8.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.3339    0.0000 Cu  0  2  3  0  0  0  0  0  0  0  0  0
    8.5013    4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301    4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    8.7779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5603    7.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    8.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    3.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257    2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    3.8442    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
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   11.0789    9.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    8.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5057    2.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258    7.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3175    5.3191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4631    9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    6.7974    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.2109    8.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0586    1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427    3.6845    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9814   10.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3297    8.3893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8415    6.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   10.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    8.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768    3.6518    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5389    5.2991    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5010    8.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 31  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  2  0  0  0  0
 22 35  1  0  0  0  0
 23 30  2  0  0  0  0
 26 36  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 32  2  0  0  0  0
 31 38  1  0  0  0  0
 32 42  1  0  0  0  0
 38 39  2  0  0  0  0
 39 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  2  0  0  0  0
  6 27  1  0  0  0  0
  6 14  1  0  0  0  0
 14 23  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,738)
2738

>  <Formula> (2,738)
C34H31CuN4Na3O6

>  <MolWeight> (2,738)
724.14845

>  <Cat> (2,738)
S6445

>  <Name> (2,738)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (2,738)
N/A

>  <Target> (2,738)
Others

>  <Form> (2,738)
sodium copper salt

>  <CAS> (2,738)
11006-34-1

>  <URL> (2,738)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1182    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    3.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    0.2600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192    3.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7313    4.2100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9716    4.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7313    2.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    4.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3296    4.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3296    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5774    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,739)
2739

>  <Formula> (2,739)
C18H22N2O2

>  <MolWeight> (2,739)
298.37948

>  <Cat> (2,739)
S6447

>  <Name> (2,739)
Carazolol

>  <Synonyms> (2,739)
N/A

>  <Target> (2,739)
Adrenergic Receptor

>  <Form> (2,739)
Free Base

>  <CAS> (2,739)
57775-29-8

>  <URL> (2,739)
http://www.selleck.cn/products/carazolol.html

$$$$

csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,740)
2740

>  <Formula> (2,740)
C19H23NO2

>  <MolWeight> (2,740)
297.39142

>  <Cat> (2,740)
S6448

>  <Name> (2,740)
Ibuprofen piconol

>  <Synonyms> (2,740)
N/A

>  <Target> (2,740)
Immunology & Inflamm

>  <Form> (2,740)
Free Base

>  <CAS> (2,740)
64622-45-3

>  <URL> (2,740)
http://www.selleck.cn/products/ibuprofen-piconol.html

$$$$

csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,741)
2741

>  <Formula> (2,741)
C9H16N2O2

>  <MolWeight> (2,741)
184.23554

>  <Cat> (2,741)
S6450

>  <Name> (2,741)
Apronal

>  <Synonyms> (2,741)
apronalide, allylisopropylacetylurea, allylisopropylacetylcarbamide

>  <Target> (2,741)
Others

>  <Form> (2,741)
Free Base

>  <CAS> (2,741)
528-92-7

>  <URL> (2,741)
http://www.selleck.cn/products/apronal.html

$$$$

csChFnd80/10092410252D

 37 39  0  0  0  0  0  0  0  0999 V2000
   12.4280    6.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7280    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7336    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    6.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4272    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3273    5.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4280    8.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3279    7.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 21 23  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
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M  END
>  <Mol_ID> (2,742)
2742

>  <Formula> (2,742)
C23H32N6O6S2

>  <MolWeight> (2,742)
552.66678

>  <Cat> (2,742)
S6452

>  <Name> (2,742)
Delavirdine (mesylate)

>  <Synonyms> (2,742)
N/A

>  <Target> (2,742)
Reverse Transcriptas

>  <Form> (2,742)
mesylate

>  <CAS> (2,742)
147221-93-0

>  <URL> (2,742)
http://www.selleck.cn/products/delavirdine.html

$$$$

csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,743)
2743

>  <Formula> (2,743)
C19H18O9

>  <MolWeight> (2,743)
390.34082

>  <Cat> (2,743)
S6453

>  <Name> (2,743)
Bicyclol 

>  <Synonyms> (2,743)
SY-801

>  <Target> (2,743)
Others

>  <Form> (2,743)
Free Base

>  <CAS> (2,743)
118159-48-1

>  <URL> (2,743)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/10092410252D

 24 23  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,744)
2744

>  <Formula> (2,744)
C22H32O2

>  <MolWeight> (2,744)
328.48828

>  <Cat> (2,744)
S6454

>  <Name> (2,744)
Docosahexaenoic Acid

>  <Synonyms> (2,744)
DHA, cervonic acid, doconexent

>  <Target> (2,744)
Others

>  <Form> (2,744)
Free Base

>  <CAS> (2,744)
6217-54-5

>  <URL> (2,744)
http://www.selleck.cn/products/docosahexaenoic-acid.html

$$$$

csChFnd80/10092410252D

 35 36  0  0  0  0  0  0  0  0999 V2000
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 24 26  2  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
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 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,745)
2745

>  <Formula> (2,745)
C24H30ClN3O7

>  <MolWeight> (2,745)
507.9639

>  <Cat> (2,745)
S6455

>  <Name> (2,745)
Clebopride (malate)

>  <Synonyms> (2,745)
N/A

>  <Target> (2,745)
Dopamine Receptor

>  <Form> (2,745)
malate

>  <CAS> (2,745)
57645-91-7

>  <URL> (2,745)
http://www.selleck.cn/products/clebopride.html

$$$$

csChFnd80/10092410252D

 37 41  0  0  0  0  0  0  0  0999 V2000
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N/A

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1449-05-4

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http://www.selleck.cn/products/glycyrrhetinic-acid.html

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S6457

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N/A

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COX

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Free Base

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91503-79-6

>  <URL> (2,747)
http://www.selleck.cn/products/flurbiprofen-axetil.html

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S6459

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Nifurtimox

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BAY-2502

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Anti-infection

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Free Base

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23256-30-6

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http://www.selleck.cn/products/nifurtimox.html

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M  END
>  <Mol_ID> (2,749)
2749

>  <Formula> (2,749)
C72H104Na8O48S8

>  <MolWeight> (2,749)
2178.00552

>  <Cat> (2,749)
S6460

>  <Name> (2,749)
Sugammadex (sodium)

>  <Synonyms> (2,749)
ORG-25969

>  <Target> (2,749)
Others

>  <Form> (2,749)
sodium

>  <CAS> (2,749)
343306-79-6

>  <URL> (2,749)
http://www.selleck.cn/products/sugammadex.html

$$$$

csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,750)
2750

>  <Formula> (2,750)
C21H20Cl2O3

>  <MolWeight> (2,750)
391.2877

>  <Cat> (2,750)
S6461

>  <Name> (2,750)
Permethrin

>  <Synonyms> (2,750)
N/A

>  <Target> (2,750)
Anti-infection

>  <Form> (2,750)
Free Base

>  <CAS> (2,750)
52645-53-1

>  <URL> (2,750)
http://www.selleck.cn/products/permethrin.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,751)
2751

>  <Formula> (2,751)
C12H15N3O5S

>  <MolWeight> (2,751)
313.3296

>  <Cat> (2,751)
S6462

>  <Name> (2,751)
Amezinium (methylsulfate)

>  <Synonyms> (2,751)
N/A

>  <Target> (2,751)
MAO

>  <Form> (2,751)
methylsulfate

>  <CAS> (2,751)
30578-37-1

>  <URL> (2,751)
http://www.selleck.cn/products/amezinium.html

$$$$

csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,752)
2752

>  <Formula> (2,752)
C14H7Cl2NO3

>  <MolWeight> (2,752)
308.11628

>  <Cat> (2,752)
S6465

>  <Name> (2,752)
Tafamidis

>  <Synonyms> (2,752)
N/A

>  <Target> (2,752)
Others

>  <Form> (2,752)
Free Base

>  <CAS> (2,752)
594839-88-0

>  <URL> (2,752)
http://www.selleck.cn/products/tafamidis.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,753)
2753

>  <Formula> (2,753)
C13H13F2N6O4P

>  <MolWeight> (2,753)
386.2506874

>  <Cat> (2,753)
S6467

>  <Name> (2,753)
Fosfluconazole

>  <Synonyms> (2,753)
N/A

>  <Target> (2,753)
Anti-infection

>  <Form> (2,753)
Free Base

>  <CAS> (2,753)
194798-83-9

>  <URL> (2,753)
http://www.selleck.cn/products/fosfluconazole.html

$$$$

csChFnd80/10092410252D

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2754

>  <Formula> (2,754)
C24H34N2O5

>  <MolWeight> (2,754)
430.53716

>  <Cat> (2,754)
S6468

>  <Name> (2,754)
Trandolapril

>  <Synonyms> (2,754)
N/A

>  <Target> (2,754)
RAAS

>  <Form> (2,754)
Free Base

>  <CAS> (2,754)
87679-37-6

>  <URL> (2,754)
http://www.selleck.cn/products/trandolapril.html

$$$$

csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,755)
2755

>  <Formula> (2,755)
C16H22N4O

>  <MolWeight> (2,755)
286.37208

>  <Cat> (2,755)
S6469

>  <Name> (2,755)
Thonzylamine

>  <Synonyms> (2,755)
Neohetramine

>  <Target> (2,755)
Histamine Receptor

>  <Form> (2,755)
Free Base

>  <CAS> (2,755)
91-85-0

>  <URL> (2,755)
http://www.selleck.cn/products/thonzylamine.html

$$$$

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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 24 29  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,756)
2756

>  <Formula> (2,756)
C22H17Cl2F6N3O3

>  <MolWeight> (2,756)
556.2850992

>  <Cat> (2,756)
S6470

>  <Name> (2,756)
Fluralaner

>  <Synonyms> (2,756)
A1443, AH252723

>  <Target> (2,756)
Others

>  <Form> (2,756)
Free Base

>  <CAS> (2,756)
864731-61-3

>  <URL> (2,756)
http://www.selleck.cn/products/fluralaner.html

$$$$

csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0597    7.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    5.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    4.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    5.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    6.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170    5.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    6.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    7.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    6.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2147    4.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    7.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8170    5.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0813    3.9360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
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  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  6 13  1  0  0  0  0
  8 20  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,757)
2757

>  <Formula> (2,757)
C17H21ClN2O2S

>  <MolWeight> (2,757)
352.87884

>  <Cat> (2,757)
S6472

>  <Name> (2,757)
Tinoridine hydrochloride

>  <Synonyms> (2,757)
Y-3642 HCl

>  <Target> (2,757)
Immunology & Inflamm

>  <Form> (2,757)
hydrochloride

>  <CAS> (2,757)
25913-34-2

>  <URL> (2,757)
http://www.selleck.cn/products/tinoridine-hydrochloride.html

$$$$

csChFnd80/10092410252D

 33 35  0  0  0  0  0  0  0  0999 V2000
   11.0749    2.3537    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5464    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3375    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3249    2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624    3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226    3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7215    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7315    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7193    2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    5.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0081    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    3.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0832    3.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7638    5.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4785    6.3615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2180    2.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    4.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0555    4.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2864    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6424    5.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534    0.3050    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    5.0068    3.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    2.3429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5813    3.0429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3689    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    0.9429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5813    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    3.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 26 31  1  0  0  0  0
 31 28  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,758)
2758

>  <Formula> (2,758)
C26H41Br2NO4

>  <MolWeight> (2,758)
591.41604

>  <Cat> (2,758)
S6473

>  <Name> (2,758)
Pinaverium bromide

>  <Synonyms> (2,758)
icosapentaenoic acid

>  <Target> (2,758)
Calcium Channel

>  <Form> (2,758)
bromide

>  <CAS> (2,758)
53251-94-8

>  <URL> (2,758)
http://www.selleck.cn/products/pinaverium-bromide.html

$$$$

csChFnd80/10092410252D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,759)
2759

>  <Formula> (2,759)
C20H30O2

>  <MolWeight> (2,759)
302.451

>  <Cat> (2,759)
S6476

>  <Name> (2,759)
Eicosapentaenoic Acid

>  <Synonyms> (2,759)
N/A

>  <Target> (2,759)
Immunology & Inflamm

>  <Form> (2,759)
Free Base

>  <CAS> (2,759)
10417-94-4

>  <URL> (2,759)
http://www.selleck.cn/products/eicosapentaenoic-acid.html

$$$$

csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
   15.7516    3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5387    4.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0824    3.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5390    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0839    1.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3254    3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9060    2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1121    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    1.9522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6748    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6794    4.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0509    3.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,760)
2760

>  <Formula> (2,760)
C20H22Cl2N2O4

>  <MolWeight> (2,760)
425.30568

>  <Cat> (2,760)
S6478

>  <Name> (2,760)
Fipexide hydrochloride

>  <Synonyms> (2,760)
N/A

>  <Target> (2,760)
Others

>  <Form> (2,760)
hydrochloride

>  <CAS> (2,760)
34161-24-5

>  <URL> (2,760)
http://www.selleck.cn/products/fipexide-hydrochloride.html

$$$$

csChFnd80/10092410252D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.8369    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    1.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    2.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    4.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    6.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336    2.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924    0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    6.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    2.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8055    2.4597    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729    3.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2381    1.1282    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1370    2.8923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4354    1.0405    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.3483    2.8605    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,761)
2761

>  <Formula> (2,761)
C16H13N2Na2O6P

>  <MolWeight> (2,761)
406.237521

>  <Cat> (2,761)
S6482

>  <Name> (2,761)
Fosphenytoin (disodium)

>  <Synonyms> (2,761)
N/A

>  <Target> (2,761)
Others

>  <Form> (2,761)
disodium

>  <CAS> (2,761)
92134-98-0

>  <URL> (2,761)
http://www.selleck.cn/products/fosphenytoin.html

$$$$

csChFnd80/10092410252D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.4124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  7  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,762)
2762

>  <Formula> (2,762)
C29H39ClN7O2P

>  <MolWeight> (2,762)
584.092421

>  <Cat> (2,762)
S8229

>  <Name> (2,762)
Brigatinib (AP26113)

>  <Synonyms> (2,762)
N/A

>  <Target> (2,762)
ALK

>  <Form> (2,762)
Free Base

>  <CAS> (2,762)
1197953-54-0

>  <URL> (2,762)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/10092410252D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5739    8.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 12  1  0  0  0  0
 22 16  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,763)
2763

>  <Formula> (2,763)
C19H16N4O3

>  <MolWeight> (2,763)
348.35534

>  <Cat> (2,763)
S8753

>  <Name> (2,763)
INCB054329£¨INCB-054329,INCB-54329£©

>  <Synonyms> (2,763)
N/A

>  <Target> (2,763)
Epigenetic Reader Do

>  <Form> (2,763)
Free Base

>  <CAS> (2,763)
1628607-64-6

>  <URL> (2,763)
http://www.selleck.cn/products/incb054329.html

$$$$

csChFnd80/10092410252D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6166    7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6166    9.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0166    9.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,764)
2764

>  <Formula> (2,764)
C19H28Cl2N4O2

>  <MolWeight> (2,764)
415.35722

>  <Cat> (2,764)
S8769

>  <Name> (2,764)
Tinostamustine(EDO-S101)

>  <Synonyms> (2,764)
N/A

>  <Target> (2,764)
HDAC

>  <Form> (2,764)
Free Base

>  <CAS> (2,764)
1236199-60-2

>  <URL> (2,764)
http://www.selleck.cn/products/tinostamustine.html

$$$$

csChFnd80/10092410252D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.8045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2045    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    3.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    4.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5045    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,765)
2765

>  <Formula> (2,765)
C27H29N5O3

>  <MolWeight> (2,765)
471.55086

>  <Cat> (2,765)
S8791

>  <Name> (2,765)
Zanubrutinib (BGB-3111)

>  <Synonyms> (2,765)
N/A

>  <Target> (2,765)
BTK

>  <Form> (2,765)
Free Base

>  <CAS> (2,765)
1691249-45-2

>  <URL> (2,765)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,766)
2766

>  <Formula> (2,766)
C27H23FN4O4

>  <MolWeight> (2,766)
486.4943232

>  <Cat> (2,766)
S8795

>  <Name> (2,766)
FDL169

>  <Synonyms> (2,766)
N/A

>  <Target> (2,766)
CFTR

>  <Form> (2,766)
Free Base

>  <CAS> (2,766)
1628416-28-3

>  <URL> (2,766)
http://www.selleck.cn/products/fdl169.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,767)
2767

>  <Formula> (2,767)
C18H12ClF3N4O4

>  <MolWeight> (2,767)
440.7604896

>  <Cat> (2,767)
S1553

>  <Name> (2,767)
ABT-492(Delafloxacin, RX-3341, WQ-3034)

>  <Synonyms> (2,767)
WQ-3034, ABT492

>  <Target> (2,767)
Others

>  <Form> (2,767)
free base

>  <CAS> (2,767)
189279-58-1, 339591-82-1 (sodium salt)

>  <URL> (2,767)
http://www.selleck.cn/products/ABT-492.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,768)
2768

>  <Formula> (2,768)
C18H16O3

>  <MolWeight> (2,768)
280.31784

>  <Cat> (2,768)
S2188

>  <Name> (2,768)
Phenprocoumon

>  <Synonyms> (2,768)
Marcoumar, Marcumar and Falithrom

>  <Target> (2,768)
5-alpha Reductase

>  <Form> (2,768)
free base

>  <CAS> (2,768)
435-97-2,53621-47-9 (sodium salt)

>  <URL> (2,768)
http://www.selleck.cn/products/Phenprocoumon(Marcumar).html

$$$$

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   20.7645    6.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5520    6.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5520    8.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 25  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,769)
2769

>  <Formula> (2,769)
C30H48N2O12

>  <MolWeight> (2,769)
628.70832

>  <Cat> (2,769)
S3153

>  <Name> (2,769)
levalbuterol tartrate

>  <Synonyms> (2,769)
N/A

>  <Target> (2,769)
Adrenergic Receptor

>  <Form> (2,769)
tartrate

>  <CAS> (2,769)
661464-94-4

>  <URL> (2,769)
http://www.selleck.cn/products/levalbuterol-hydrochloride.html

$$$$

csChFnd80/10092410252D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,770)
2770

>  <Formula> (2,770)
C5H7N3

>  <MolWeight> (2,770)
109.12918

>  <Cat> (2,770)
S4622

>  <Name> (2,770)
3,4-Diaminopyridine

>  <Synonyms> (2,770)
Amifampridine, pyridine-3,4-diamine

>  <Target> (2,770)
Others

>  <Form> (2,770)
free base

>  <CAS> (2,770)
54-96-6

>  <URL> (2,770)
http://www.selleck.cn/products/3-4-diaminopyridine.html

$$$$

csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8514    2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.9775    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0251    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    3.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    4.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,771)
2771

>  <Formula> (2,771)
C17H26ClNO3

>  <MolWeight> (2,771)
327.84624

>  <Cat> (2,771)
S5921

>  <Name> (2,771)
Cyclopentolate Hydrochloride

>  <Synonyms> (2,771)
N/A

>  <Target> (2,771)
AChR

>  <Form> (2,771)
Hydrochloride

>  <CAS> (2,771)
5870-29-1

>  <URL> (2,771)
http://www.selleck.cn/products/cyclopentolate-hydrochloride.html

$$$$

csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9961    4.1923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9557    5.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9349    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4196    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,772)
2772

>  <Formula> (2,772)
C15H18N2O9

>  <MolWeight> (2,772)
370.31142

>  <Cat> (2,772)
S6484

>  <Name> (2,772)
uridine triacetate

>  <Synonyms> (2,772)
vistonuridine, PN401

>  <Target> (2,772)
Others

>  <Form> (2,772)
triacetate

>  <CAS> (2,772)
4105-38-8

>  <URL> (2,772)
http://www.selleck.cn/products/uridine-triacetate.html

$$$$

csChFnd80/10092410252D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.6292    3.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2768    5.5721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6292    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0487    3.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5864    7.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    5.5721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0487    6.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9428    6.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  5  1  0  0  0  0
 18  5  2  0  0  0  0
  6  7  1  0  0  0  0
 14  6  1  0  0  0  0
  6 38  1  6  0  0  0
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  7 16  1  0  0  0  0
 13  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 23 15  1  0  0  0  0
 27 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 35  1  6  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 25 19  2  0  0  0  0
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 30 21  2  0  0  0  0
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 31 23  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  2  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,773)
2773

>  <Formula> (2,773)
C27H29F3O6S

>  <MolWeight> (2,773)
538.5757696

>  <Cat> (2,773)
S6487

>  <Name> (2,773)
fluticasone furoate

>  <Synonyms> (2,773)
GW685698

>  <Target> (2,773)
Adrenergic Receptor

>  <Form> (2,773)
free base

>  <CAS> (2,773)
397864-44-7

>  <URL> (2,773)
http://www.selleck.cn/products/fluticasone-furoate.html

$$$$

csChFnd80/10092410252D

 40 45  0  0  0  0  0  0  0  0999 V2000
    9.0442    5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391    5.2235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0314    5.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    4.5181    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    7.0314    3.1053    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.2391    3.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    1.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8808    4.5181    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391    2.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4503    3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4503    4.5181    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2519    2.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    6.9422    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    6.1707    7.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    9.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    7.3413    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.6439    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4455    5.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6439    5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2436    3.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8469    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5077    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
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  6  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 33  1  0  0  0  0
 33 36  1  0  0  0  0
 35 34  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,774)
2774

>  <Formula> (2,774)
C23H28GdN3Na2O11

>  <MolWeight> (2,774)
725.71146

>  <Cat> (2,774)
S6488

>  <Name> (2,774)
Gadoxetate sodium

>  <Synonyms> (2,774)
N/A

>  <Target> (2,774)
Others

>  <Form> (2,774)
sodium

>  <CAS> (2,774)
135326-22-6

>  <URL> (2,774)
http://www.selleck.cn/products/gadoxetate-sodium.html

$$$$

csChFnd80/10092410252D

 32 36  0  0  0  0  0  0  0  0999 V2000
   15.9492    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2244    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 21 23  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 29 30  1  0  0  0  0
 26 29  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,775)
2775

>  <Formula> (2,775)
C24H26N4O3S

>  <MolWeight> (2,775)
450.55324

>  <Cat> (2,775)
S6508

>  <Name> (2,775)
Mitapivat

>  <Synonyms> (2,775)
AG-348

>  <Target> (2,775)
PKM

>  <Form> (2,775)
free base

>  <CAS> (2,775)
1260075-17-9

>  <URL> (2,775)
http://www.selleck.cn/products/mitapivat.html

$$$$

csChFnd80/10092410252D

 12  9  0  0  0  0  0  0  0  0999 V2000
    5.4261    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4882    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.3018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,776)
2776

>  <Formula> (2,776)
C6H20Cl2N4

>  <MolWeight> (2,776)
219.1558

>  <Cat> (2,776)
S6585

>  <Name> (2,776)
Triethylenetetramine Dihydrochloride

>  <Synonyms> (2,776)
TETA 2HCl

>  <Target> (2,776)
Others

>  <Form> (2,776)
Dihydrochloride

>  <CAS> (2,776)
38260-01-4

>  <URL> (2,776)
http://www.selleck.cn/products/triethylenetetramine-dihydrochloride.html

$$$$

csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.5211    4.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3135    4.1711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7346    4.1711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5109    5.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    6.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    2.7956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1001    4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480    4.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331    6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346    6.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3235    5.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 34  1  6  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  1  0  0  0
 15 21  2  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  6  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 27  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,777)
2777

>  <Formula> (2,777)
C26H32ClFO5

>  <MolWeight> (2,777)
478.9806832

>  <Cat> (2,777)
S6587

>  <Name> (2,777)
clobetasone butyrate

>  <Synonyms> (2,777)
N/A

>  <Target> (2,777)
Others

>  <Form> (2,777)
free base

>  <CAS> (2,777)
25122-57-0

>  <URL> (2,777)
http://www.selleck.cn/products/clobetasone-butyrate.html

$$$$

csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,778)
2778

>  <Formula> (2,778)
C26H34O8

>  <MolWeight> (2,778)
474.54336

>  <Cat> (2,778)
S6588

>  <Name> (2,778)
Methylprednisolone hemisuccinate

>  <Synonyms> (2,778)
N/A

>  <Target> (2,778)
Others

>  <Form> (2,778)
free base

>  <CAS> (2,778)
2921-57-5

>  <URL> (2,778)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,779)
2779

>  <Formula> (2,779)
C25H36O6

>  <MolWeight> (2,779)
432.54974

>  <Cat> (2,779)
S6590

>  <Name> (2,779)
Hydrocortisone butyrate

>  <Synonyms> (2,779)
N/A

>  <Target> (2,779)
Others

>  <Form> (2,779)
free base

>  <CAS> (2,779)
13609-67-1

>  <URL> (2,779)
http://www.selleck.cn/products/hydrocortisone-butyrate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,780)
2780

>  <Formula> (2,780)
C18H22N4Na4O23P4

>  <MolWeight> (2,780)
878.234404

>  <Cat> (2,780)
S6592

>  <Name> (2,780)
Diquafosol Tetrasodium

>  <Synonyms> (2,780)
INS-365

>  <Target> (2,780)
P2 Receptor

>  <Form> (2,780)
Tetrasodium

>  <CAS> (2,780)
211427-08-6

>  <URL> (2,780)
http://www.selleck.cn/products/diquafosol-tetrasodium.html

$$$$

csChFnd80/10092410252D

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 14  9  2  0  0  0  0
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 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,781)
2781

>  <Formula> (2,781)
C15H14O3

>  <MolWeight> (2,781)
242.26986

>  <Cat> (2,781)
S6601

>  <Name> (2,781)
(¡À)-Equol

>  <Synonyms> (2,781)
N/A

>  <Target> (2,781)
Estrogen/progestogen

>  <Form> (2,781)
free base

>  <CAS> (2,781)
94105-90-5

>  <URL> (2,781)
http://www.selleck.cn/products/equol.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,782)
2782

>  <Formula> (2,782)
C25H35NO5S

>  <MolWeight> (2,782)
461.6141

>  <Cat> (2,782)
S6610

>  <Name> (2,782)
GSK2981278

>  <Synonyms> (2,782)
N/A

>  <Target> (2,782)
Others

>  <Form> (2,782)
free base

>  <CAS> (2,782)
1474110-21-8

>  <URL> (2,782)
http://www.selleck.cn/products/gsk2981278.html

$$$$

csChFnd80/10092410252D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,783)
2783

>  <Formula> (2,783)
C14H16ClN3O4S2

>  <MolWeight> (2,783)
389.87754

>  <Cat> (2,783)
S6611

>  <Name> (2,783)
Cyclothiazide

>  <Synonyms> (2,783)
N/A

>  <Target> (2,783)
GABA Receptor

>  <Form> (2,783)
free base

>  <CAS> (2,783)
2259-96-3

>  <URL> (2,783)
http://www.selleck.cn/products/cyclothiazide.html

$$$$

csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,784)
2784

>  <Formula> (2,784)
C17H26N4O3S2

>  <MolWeight> (2,784)
398.54334

>  <Cat> (2,784)
S6614

>  <Name> (2,784)
Fursultiamine

>  <Synonyms> (2,784)
Thiamine tetrahydrofurfuryl disulfide

>  <Target> (2,784)
Vitamin

>  <Form> (2,784)
free base

>  <CAS> (2,784)
804-30-8

>  <URL> (2,784)
http://www.selleck.cn/products/fursultiamine.html

$$$$

csChFnd80/10092410252D

 28 32  0  0  0  0  0  0  0  0999 V2000
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 28 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,785)
2785

>  <Formula> (2,785)
C20H12F2N6

>  <MolWeight> (2,785)
374.3462864

>  <Cat> (2,785)
S8854

>  <Name> (2,785)
JNJ-38877618(OMO-1)

>  <Synonyms> (2,785)
N/A

>  <Target> (2,785)
c-Met

>  <Form> (2,785)
free base

>  <CAS> (2,785)
943540-74-7

>  <URL> (2,785)
http://www.selleck.cn/products/jnj-38877618.html

$$$$

csChFnd80/10092410252D

 53 56  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,786)
2786

>  <Formula> (2,786)
C36H48N4O10S

>  <MolWeight> (2,786)
728.85212

>  <Cat> (2,786)
S8871

>  <Name> (2,786)
Omadacycline tosylate

>  <Synonyms> (2,786)
N/A

>  <Target> (2,786)
Anti-infection

>  <Form> (2,786)
tosylate

>  <CAS> (2,786)
1075240-43-5

>  <URL> (2,786)
http://www.selleck.cn/products/omadacycline-tosylate.html

$$$$

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M  END
>  <Mol_ID> (2,787)
2787

>  <Formula> (2,787)
C29H28F4N4O4

>  <MolWeight> (2,787)
572.5506328

>  <Cat> (2,787)
S8873

>  <Name> (2,787)
Letermovir(AIC246)

>  <Synonyms> (2,787)
N/A

>  <Target> (2,787)
Anti-infection

>  <Form> (2,787)
free base

>  <CAS> (2,787)
917389-32-3

>  <URL> (2,787)
http://www.selleck.cn/products/letermovir.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,788)
2788

>  <Formula> (2,788)
C26H34N8O

>  <MolWeight> (2,788)
474.60116

>  <Cat> (2,788)
S8568

>  <Name> (2,788)
G1T38

>  <Synonyms> (2,788)
Lerociclib

>  <Target> (2,788)
CDK

>  <Form> (2,788)
free base

>  <CAS> (2,788)
1628256-23-4

>  <URL> (2,788)
http://www.selleck.cn/products/g1t38.html

$$$$

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M  END
>  <Mol_ID> (2,789)
2789

>  <Formula> (2,789)
C26H29Cl4FN6O3

>  <MolWeight> (2,789)
634.3572632

>  <Cat> (2,789)
S2934

>  <Name> (2,789)
Ensartinib (X-396) dihydrochloride

>  <Synonyms> (2,789)
N/A

>  <Target> (2,789)
ALK

>  <Form> (2,789)
Dihydrochloride

>  <CAS> (2,789)
2137030-98-7

>  <URL> (2,789)
http://www.selleck.cn/products/ensartinib-dihydrochloride.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,790)
2790

>  <Formula> (2,790)
C42H69NO15

>  <MolWeight> (2,790)
827.99496

>  <Cat> (2,790)
S4421

>  <Name> (2,790)
Josamycin

>  <Synonyms> (2,790)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (2,790)
Anti-infection

>  <Form> (2,790)
Free Base

>  <CAS> (2,790)
16846-24-5

>  <URL> (2,790)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,791)
2791

>  <Formula> (2,791)
C21H24F3N3S

>  <MolWeight> (2,791)
407.4955696

>  <Cat> (2,791)
S5856

>  <Name> (2,791)
Trifluoperazine

>  <Synonyms> (2,791)
NSC-17474, RP-7623, SKF-5019

>  <Target> (2,791)
Dopamine Receptor

>  <Form> (2,791)
Free Base

>  <CAS> (2,791)
117-89-5

>  <URL> (2,791)
http://www.selleck.cn/products/trifluoperazine.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (2,792)
2792

>  <Formula> (2,792)
C10H16O

>  <MolWeight> (2,792)
152.23344

>  <Cat> (2,792)
S5934

>  <Name> (2,792)
(-)-Fenchone

>  <Synonyms> (2,792)
N/A

>  <Target> (2,792)
Others

>  <Form> (2,792)
Free Base

>  <CAS> (2,792)
7787-20-4

>  <URL> (2,792)
http://www.selleck.cn/products/fenchone.html

$$$$

csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  6  8  1  0  0  0  0
  9 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 11 15  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,793)
2793

>  <Formula> (2,793)
C14H11ClN2O4

>  <MolWeight> (2,793)
306.70114

>  <Cat> (2,793)
S6490

>  <Name> (2,793)
Vadadustat

>  <Synonyms> (2,793)
AKB-6548, B-506, PG-1016548

>  <Target> (2,793)
HIF

>  <Form> (2,793)
Free Base

>  <CAS> (2,793)
1000025-07-9

>  <URL> (2,793)
http://www.selleck.cn/products/vadadustat.html

$$$$

csChFnd80/10092410252D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.3691    6.5596    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0691    7.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    8.4720    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2815    4.8699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0691    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4940    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    7.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    2.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    4.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7064    4.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4740    2.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    4.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    2.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6667    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6760    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1313    3.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1313    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3454    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5590    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5590    3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3501    4.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7754    1.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6189    5.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2189    2.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7064    6.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9189    6.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9189    8.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1313    6.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7691    8.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    7.7117    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  2 39  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  6  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 19 15  1  1  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  2  0  0  0  0
 25 34  2  0  0  0  0
 26 27  2  0  0  0  0
 31 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,794)
2794

>  <Formula> (2,794)
C25H34CaN3O9PS

>  <MolWeight> (2,794)
623.668921

>  <Cat> (2,794)
S6581

>  <Name> (2,794)
Fosamprenavir calcium salt

>  <Synonyms> (2,794)
N/A

>  <Target> (2,794)
HIV Protease

>  <Form> (2,794)
Calcium salt

>  <CAS> (2,794)
226700-81-8

>  <URL> (2,794)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.7863    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4237    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    6.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    6.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863    6.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4863    6.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225    4.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2113    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4195    4.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  2  0  0  0  0
  2 21  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  2  0  0  0  0
  6 25  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,795)
2795

>  <Formula> (2,795)
C21H21N3O3

>  <MolWeight> (2,795)
363.40974

>  <Cat> (2,795)
S6582

>  <Name> (2,795)
Ozenoxacin

>  <Synonyms> (2,795)
N/A

>  <Target> (2,795)
Anti-infection

>  <Form> (2,795)
Free Base

>  <CAS> (2,795)
245765-41-7

>  <URL> (2,795)
http://www.selleck.cn/products/ozenoxacin.html

$$$$

csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.2157    3.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
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  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,796)
2796

>  <Formula> (2,796)
C9H11Cl3N4

>  <MolWeight> (2,796)
281.56944

>  <Cat> (2,796)
S6583

>  <Name> (2,796)
Apraclonidine HCl

>  <Synonyms> (2,796)
Iopidine HCl

>  <Target> (2,796)
Adrenergic Receptor

>  <Form> (2,796)
Hydrochloride

>  <CAS> (2,796)
73218-79-8

>  <URL> (2,796)
http://www.selleck.cn/products/apraclonidine-hcl.html

$$$$

csChFnd80/10092410252D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.5740    4.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7819    6.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3517    4.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    2.1309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8469    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9968    6.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2082    6.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    2.1309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,797)
2797

>  <Formula> (2,797)
C27H38O3

>  <MolWeight> (2,797)
410.58882

>  <Cat> (2,797)
S6589

>  <Name> (2,797)
Norethisterone Enanthate

>  <Synonyms> (2,797)
norethindrone enanthate

>  <Target> (2,797)
Others

>  <Form> (2,797)
Free Base

>  <CAS> (2,797)
3836-23-5

>  <URL> (2,797)
http://www.selleck.cn/products/norethisterone-enanthate.html

$$$$

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>  <Mol_ID> (2,798)
2798

>  <Formula> (2,798)
C26H33NaO8

>  <MolWeight> (2,798)
496.52519

>  <Cat> (2,798)
S6593

>  <Name> (2,798)
Methylprednisolone sodium succinate

>  <Synonyms> (2,798)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (2,798)
Immunology & Inflamm

>  <Form> (2,798)
Sodium succinate

>  <CAS> (2,798)
2375/3/3

>  <URL> (2,798)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/10092410252D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,799)
2799

>  <Formula> (2,799)
C16H16N6

>  <MolWeight> (2,799)
292.33844

>  <Cat> (2,799)
S6617

>  <Name> (2,799)
MSX-122

>  <Synonyms> (2,799)
N/A

>  <Target> (2,799)
CXCR

>  <Form> (2,799)
Free Base

>  <CAS> (2,799)
897657-95-3

>  <URL> (2,799)
http://www.selleck.cn/products/msx-122.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,800)
2800

>  <Formula> (2,800)
C19H21ClFN3O4S

>  <MolWeight> (2,800)
441.9041432

>  <Cat> (2,800)
S6620

>  <Name> (2,800)
Danirixin (GSK1325756)

>  <Synonyms> (2,800)
N/A

>  <Target> (2,800)
CXCR

>  <Form> (2,800)
Free Base

>  <CAS> (2,800)
954126-98-8

>  <URL> (2,800)
http://www.selleck.cn/products/danirixin.html

$$$$

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M  END
>  <Mol_ID> (2,801)
2801

>  <Formula> (2,801)
C29H34Cl2N6O3S2

>  <MolWeight> (2,801)
649.65466

>  <Cat> (2,801)
S6624

>  <Name> (2,801)
Avatrombopag

>  <Synonyms> (2,801)
N/A

>  <Target> (2,801)
Thrombin

>  <Form> (2,801)
Free Base

>  <CAS> (2,801)
570406-98-3

>  <URL> (2,801)
http://www.selleck.cn/products/avatrombopag.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,802)
2802

>  <Formula> (2,802)
C24H23N7O4

>  <MolWeight> (2,802)
473.48392

>  <Cat> (2,802)
S6625

>  <Name> (2,802)
Temsavir (BMS-626529)

>  <Synonyms> (2,802)
N/A

>  <Target> (2,802)
HIV Protease

>  <Form> (2,802)
Free Base

>  <CAS> (2,802)
701213-36-7

>  <URL> (2,802)
http://www.selleck.cn/products/temsavir-bms-626529.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,803)
2803

>  <Formula> (2,803)
C23H15F2NO2

>  <MolWeight> (2,803)
375.3675064

>  <Cat> (2,803)
S6626

>  <Name> (2,803)
Brequinar

>  <Synonyms> (2,803)
NSC 368390, DuP-785

>  <Target> (2,803)
Dehydrogenase

>  <Form> (2,803)
Free Base

>  <CAS> (2,803)
96187-53-0

>  <URL> (2,803)
http://www.selleck.cn/products/brequinar.html

$$$$

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M  END
>  <Mol_ID> (2,804)
2804

>  <Formula> (2,804)
C25H28ClN3O4

>  <MolWeight> (2,804)
469.96052

>  <Cat> (2,804)
S6631

>  <Name> (2,804)
Belotecan (CKD-602) hydrochloride

>  <Synonyms> (2,804)
N/A

>  <Target> (2,804)
Topoisomerase

>  <Form> (2,804)
Hydrochloride

>  <CAS> (2,804)
213819-48-8

>  <URL> (2,804)
http://www.selleck.cn/products/belotecan-ckd-602-hydrochloride.html

$$$$

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1202402-40-1

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    8.8913    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1913    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9913    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 27  2  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,809)
2809

>  <Formula> (2,809)
C20H25NO6S

>  <MolWeight> (2,809)
407.4806

>  <Cat> (2,809)
S6733

>  <Name> (2,809)
Edonerpic maleate

>  <Synonyms> (2,809)
T-817 maleate

>  <Target> (2,809)
Beta Amyloid

>  <Form> (2,809)
Free Base

>  <CAS> (2,809)
519187-97-4

>  <URL> (2,809)
http://www.selleck.cn/products/edonerpic-maleate.html

$$$$

csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0712    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6422    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7683    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9799    2.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,810)
2810

>  <Formula> (2,810)
C18H18F3NO4

>  <MolWeight> (2,810)
369.3350296

>  <Cat> (2,810)
S6742

>  <Name> (2,810)
Etofenamate

>  <Synonyms> (2,810)
N/A

>  <Target> (2,810)
Immunology & Inflamm

>  <Form> (2,810)
Free Base

>  <CAS> (2,810)
30544-47-9

>  <URL> (2,810)
http://www.selleck.cn/products/etofenamate.html

$$$$

csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
   14.7870    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4800    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2610    1.0921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3490    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8750    2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9540    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4544    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  2  0  0  0  0
 19 24  1  0  0  0  0
 10 16  1  0  0  0  0
 14 25  1  0  0  0  0
  9 12  1  0  0  0  0
  8  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,811)
2811

>  <Formula> (2,811)
C20H23N3O2

>  <MolWeight> (2,811)
337.41552

>  <Cat> (2,811)
S6754

>  <Name> (2,811)
S1RA

>  <Synonyms> (2,811)
E-52862

>  <Target> (2,811)
Others

>  <Form> (2,811)
Free Base

>  <CAS> (2,811)
878141-96-9

>  <URL> (2,811)
http://www.selleck.cn/products/s1ra.html

$$$$

csChFnd80/10092410252D

 34 38  0  0  0  0  0  0  0  0999 V2000
   10.3137    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    6.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538    7.4485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870   10.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    6.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870   12.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   14.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   15.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    8.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    8.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635    9.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  2  0  0  0  0
  5 22  1  0  0  0  0
  6 25  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 34  1  0  0  0  0
  8 33  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 27  2  0  0  0  0
 21 29  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 28 30  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,812)
2813

>  <Formula> (2,812)
C25H26N8O

>  <MolWeight> (2,812)
454.52694

>  <Cat> (2,812)
S7716

>  <Name> (2,812)
TAS-116

>  <Synonyms> (2,812)
N/A

>  <Target> (2,812)
HSP (e.g. HSP90)

>  <Form> (2,812)
Free Base

>  <CAS> (2,812)
1260533-36-5

>  <URL> (2,812)
http://www.selleck.cn/products/tas-116.html

$$$$

csChFnd80/10092410252D

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.7836    8.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    6.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8531    7.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    8.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    5.2304    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    4.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5144    4.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,813)
2814

>  <Formula> (2,813)
C10H23BN2O6S

>  <MolWeight> (2,813)
310.17542

>  <Cat> (2,813)
S8455

>  <Name> (2,813)
Talabostat (Val-boroPro, PT-100)

>  <Synonyms> (2,813)
BXCL701, L-valinyl-L-boroproline

>  <Target> (2,813)
DPP-4

>  <Form> (2,813)
Free Base

>  <CAS> (2,813)
150080-09-4

>  <URL> (2,813)
http://www.selleck.cn/products/talabostat.html

$$$$

csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    3.6384    5.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    4.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    5.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    6.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

>  <Target> (2,818)
Others

>  <Form> (2,818)
Free Base

>  <CAS> (2,818)
1642288-47-8

>  <URL> (2,818)
http://www.selleck.cn/products/myk-461.html

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>  <Formula> (2,819)
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>  <MolWeight> (2,819)
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>  <Name> (2,819)
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>  <Synonyms> (2,819)
N/A

>  <Target> (2,819)
Estrogen/progestogen

>  <Form> (2,819)
Free Base

>  <CAS> (2,819)
190791-29-8

>  <URL> (2,819)
http://www.selleck.cn/products/lasofoxifene-tartrate.html

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>  <MolWeight> (2,820)
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>  <Cat> (2,820)
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>  <Target> (2,820)
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>  <Form> (2,820)
Free Base

>  <CAS> (2,820)
1138245-13-2

>  <URL> (2,820)
http://www.selleck.cn/products/mirogabalin-ds-5565.html

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csChFnd80/10092410252D

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>  <Formula> (2,821)
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>  <MolWeight> (2,821)
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>  <Name> (2,821)
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>  <Synonyms> (2,821)
N/A

>  <Target> (2,821)
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>  <Form> (2,821)
Free Base

>  <CAS> (2,821)
1562338-42-4

>  <URL> (2,821)
http://www.selleck.cn/products/branaplam-lmi070.html

$$$$

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M  END
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2823

>  <Formula> (2,822)
C78H108N18O21S2

>  <MolWeight> (2,822)
1697.93012

>  <Cat> (2,822)
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>  <Name> (2,822)
Somatostatin Acetate

>  <Synonyms> (2,822)
Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys-OH(Cys3-Cys14)

>  <Target> (2,822)
5-alpha Reductase

>  <Form> (2,822)
Free Base

>  <CAS> (2,822)
38916-34-6

>  <URL> (2,822)
http://www.selleck.cn/products/somatostatin-acetate.html

$$$$
S5650 Sodium Hyaluronate.cdx
csChFnd80/10092410252D

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2824

>  <Formula> (2,823)
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>  <MolWeight> (2,823)
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>  <Cat> (2,823)
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>  <Name> (2,823)
Sodium Hyaluronate

>  <Target> (2,823)
Others

>  <Form> (2,823)
free base

>  <CAS> (2,823)
9067-32-7

>  <URL> (2,823)
http://selleckchem.com/products/.html

$$$$

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M  END
>  <Mol_ID> (2,824)
2825

>  <Formula> (2,824)
C14H16BNO

>  <MolWeight> (2,824)
225.09394

>  <Cat> (2,824)
S6657

>  <Name> (2,824)
2-Aminoethyl Diphenylborinate

>  <Synonyms> (2,824)
N/A

>  <Target> (2,824)
TRP Channel

>  <Form> (2,824)
Free Base

>  <CAS> (2,824)
524-95-8

>  <URL> (2,824)
http://www.selleck.cn/products/2-aminoethyl-diphenylborinate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,825)
2826

>  <Formula> (2,825)
C28H28F2N6O3

>  <MolWeight> (2,825)
534.5571264

>  <Cat> (2,825)
S6659

>  <Name> (2,825)
BMS-927711

>  <Synonyms> (2,825)
BHV-3000

>  <Target> (2,825)
CGRP Receptor

>  <Form> (2,825)
Free Base

>  <CAS> (2,825)
1289023-67-1

>  <URL> (2,825)
http://www.selleck.cn/products/bms-927711.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (2,826)
2827

>  <Formula> (2,826)
C32H40N4O5S

>  <MolWeight> (2,826)
592.7488

>  <Cat> (2,826)
S6665

>  <Name> (2,826)
Sparsentan

>  <Synonyms> (2,826)
N/A

>  <Target> (2,826)
Endothelin Receptor

>  <Form> (2,826)
Free Base

>  <CAS> (2,826)
254740-64-2

>  <URL> (2,826)
http://www.selleck.cn/products/sparsentan.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (2,827)
2828

>  <Formula> (2,827)
C26H21F2N5O2S

>  <MolWeight> (2,827)
505.5390464

>  <Cat> (2,827)
S8882

>  <Name> (2,827)
ODM-203

>  <Synonyms> (2,827)
N/A

>  <Target> (2,827)
FGFR

>  <Form> (2,827)
Free Base

>  <CAS> (2,827)
1430723-35-5

>  <URL> (2,827)
http://www.selleck.cn/products/odm-203.html

$$$$

csChFnd80/10092410252D

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M  END
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2829

>  <Formula> (2,828)
C28H31N3O8S

>  <MolWeight> (2,828)
569.62604

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S8893

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ND-630

>  <Synonyms> (2,828)
NDI-010976,ND-630

>  <Target> (2,828)
Acetyl-CoA carboxylase

>  <Form> (2,828)
Free Base

>  <CAS> (2,828)
1434635-54-7

>  <URL> (2,828)
http://www.selleck.cn/products/nd-630.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (2,829)
2830

>  <Formula> (2,829)
C23H28N2O5S2

>  <MolWeight> (2,829)
476.60882

>  <Cat> (2,829)
S2100

>  <Name> (2,829)
Temocapril

>  <Synonyms> (2,829)
CS-622

>  <Target> (2,829)
RAAS

>  <Form> (2,829)
Free Base

>  <CAS> (2,829)
111902-57-9

>  <URL> (2,829)
http://www.selleck.cn/products/temocapril.html

$$$$

csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,830)
2831

>  <Formula> (2,830)
C18H16N2O3

>  <MolWeight> (2,830)
308.33124

>  <Cat> (2,830)
S2307

>  <Name> (2,830)
Roquinimex

>  <Synonyms> (2,830)
FCF 89, Linomide, LS 2616

>  <Target> (2,830)
Immunology & Inflammation related

>  <Form> (2,830)
Free Base

>  <CAS> (2,830)
84088-42-6

>  <URL> (2,830)
http://www.selleck.cn/products/roquinimex.html

$$$$

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>  <Mol_ID> (2,831)
2832

>  <Formula> (2,831)
C23H20F3N5O2

>  <MolWeight> (2,831)
455.4324096

>  <Cat> (2,831)
S2421

>  <Name> (2,831)
PF-04457845

>  <Synonyms> (2,831)
PF-4457845

>  <Target> (2,831)
FAAH

>  <Form> (2,831)
Free Base

>  <CAS> (2,831)
1020315-31-4

>  <URL> (2,831)
http://www.selleck.cn/products/.html

$$$$

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    4.8191    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.4032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4351    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    1.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    5.5558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6256    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,832)
2833

>  <Formula> (2,832)
C7H6N4O2

>  <MolWeight> (2,832)
178.14814

>  <Cat> (2,832)
S2426

>  <Name> (2,832)
Tirapazamine

>  <Synonyms> (2,832)
NSC 130181, SR 259075, SR 4233, Tirazone, WIN 59075

>  <Target> (2,832)
Others

>  <Form> (2,832)
Free Base

>  <CAS> (2,832)
27314-97-2

>  <URL> (2,832)
http://www.selleck.cn/products/tirapazamine.html

$$$$

csChFnd80/10092410252D

 19 18  0  0  0  0  0  0  0  0999 V2000
   15.7612    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1860    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3986    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,833)
2834

>  <Formula> (2,833)
C17H34O2

>  <MolWeight> (2,833)
270.45066

>  <Cat> (2,833)
S2428

>  <Name> (2,833)
Isopropyl myristate

>  <Synonyms> (2,833)
IPM

>  <Target> (2,833)
Others

>  <Form> (2,833)
Free Base

>  <CAS> (2,833)
110-27-0

>  <URL> (2,833)
http://www.selleck.cn/products/isopropyl-myristate.html

$$$$

csChFnd80/10092410252D

 38 39  0  0  0  0  0  0  0  0999 V2000
   13.3116    6.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1072    5.5367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3116    7.6393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0053    5.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1072    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8158    8.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1072    8.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7938    7.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7134    9.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9259   10.6682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6259    9.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1383   11.3682    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.2259   11.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2887    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6841    4.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   11.8402    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2650   11.3093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.4687    9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
  3 37  1  1  0  0  0
  2 38  1  1  0  0  0
M  END
>  <Mol_ID> (2,834)
2835

>  <Formula> (2,834)
C23H30Cl2NNa2O6P

>  <MolWeight> (2,834)
564.346701

>  <Cat> (2,834)
S2441

>  <Name> (2,834)
Estramustine phosphate sodium

>  <Synonyms> (2,834)
EMP, Emcyt, Estracyt

>  <Target> (2,834)
Microtubule Associated

>  <Form> (2,834)
Phosphate sodium

>  <CAS> (2,834)
52205-73-9

>  <URL> (2,834)
http://www.selleck.cn/products/estramustine-phosphate-sodium.html

$$$$

csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.3290    1.0903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6042    4.8498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    5.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7042    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8043    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7042    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5043    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,835)
2836

>  <Formula> (2,835)
C15H22ClN3O2S

>  <MolWeight> (2,835)
343.87208

>  <Cat> (2,835)
S2474

>  <Name> (2,835)
Fabomotizole?hydrochloride

>  <Synonyms> (2,835)
Fabomotizole, CM346 hydrochloride, CM346, Afobazol, Afobazole, Afobazole hydrochloride

>  <Target> (2,835)
Others

>  <Form> (2,835)
Hydrochloride

>  <CAS> (2,835)
173352-39-1

>  <URL> (2,835)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4985    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7852    2.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490    4.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252    3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0229    4.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1174    3.1076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8635    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6867    1.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9402    4.2401    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8635    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.0023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,836)
2837

>  <Formula> (2,836)
C12H13N3O3S

>  <MolWeight> (2,836)
279.31492

>  <Cat> (2,836)
S2600

>  <Name> (2,836)
Fexinidazole

>  <Synonyms> (2,836)
HOE-239, Fexinidazole Winthrop

>  <Target> (2,836)
DNA/RNA Synthesis

>  <Form> (2,836)
Free Base

>  <CAS> (2,836)
59729-37-2

>  <URL> (2,836)
http://www.selleck.cn/products/fexinidazole.html

$$$$

csChFnd80/10092410252D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.0252    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    4.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1326    2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2252    4.3287    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5252    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    4.3287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  6 24  1  0  0  0  0
 19 27  1  6  0  0  0
 28 29  1  0  0  0  0
 19 28  1  1  0  0  0
M  END
>  <Mol_ID> (2,837)
2838

>  <Formula> (2,837)
C20H15N3O6

>  <MolWeight> (2,837)
393.3496

>  <Cat> (2,837)
S2288

>  <Name> (2,837)
Rubitecan

>  <Synonyms> (2,837)
9-NC, 9-Nitro-camptothecin, Partaject Orathecin, Partaject rubitecan, RFS 2000

>  <Target> (2,837)
Topoisomerase

>  <Form> (2,837)
Free Base

>  <CAS> (2,837)
91421-42-0

>  <URL> (2,837)
http://www.selleckchem.com/products/rubitecan.html

$$$$

csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.6100    1.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9817    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1282    3.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8456    4.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    3.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5187    3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    2.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    3.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0205    1.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3382    4.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840    3.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8474    4.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8474    5.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018    6.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0597    6.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  1 11  1  6  0  0  0
  2 12  1  6  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,838)
2839

>  <Formula> (2,838)
C13H19N3O7

>  <MolWeight> (2,838)
329.30586

>  <Cat> (2,838)
S8969

>  <Name> (2,838)
EIDD-2801

>  <Synonyms> (2,838)
N/A

>  <Target> (2,838)
Anti-infection

>  <Form> (2,838)
Free Base

>  <CAS> (2,838)
2349386-89-4

>  <URL> (2,838)
http://www.selleckchem.com/products/eidd-2801.html

$$$$

csChFnd80/10092410252D

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.3602    5.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    3.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    3.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851    3.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851    5.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    5.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    3.3718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394    4.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    6.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186    7.2596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3512    8.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9636    7.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    8.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0350    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
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 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,839)
2840

>  <Formula> (2,839)
C32H39N7O4

>  <MolWeight> (2,839)
585.69656

>  <Cat> (2,839)
S6813

>  <Name> (2,839)
Mobocertinib (TAK788)

>  <Synonyms> (2,839)
AP32788

>  <Target> (2,839)
EGFR

>  <Form> (2,839)
Free Base

>  <CAS> (2,839)
1847461-43-1

>  <URL> (2,839)
http://www.selleckchem.com/products/tak788.html

$$$$

csChFnd80/10092410252D

 14 16  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,840)
2841

>  <Formula> (2,840)
C12H8N2

>  <MolWeight> (2,840)
180.20532

>  <Cat> (2,840)
S6830

>  <Name> (2,840)
o-Phenanthroline

>  <Synonyms> (2,840)
1,10-Phenanthroline, phen

>  <Target> (2,840)
MMP

>  <Form> (2,840)
Free Base

>  <CAS> (2,840)
66-71-7

>  <URL> (2,840)
http://www.selleckchem.com/products/o-phenanthroline.html

$$$$

csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9206    2.5816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,841)
2842

>  <Formula> (2,841)
C8H18N2O4S

>  <MolWeight> (2,841)
238.30452

>  <Cat> (2,841)
S6831

>  <Name> (2,841)
HEPES

>  <Synonyms> (2,841)
4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid

>  <Target> (2,841)
Others

>  <Form> (2,841)
Free Base

>  <CAS> (2,841)
7365-45-9

>  <URL> (2,841)
http://www.selleckchem.com/products/hepes.html

$$$$

csChFnd80/10092410252D

 74 77  0  0  0  0  0  0  0  0999 V2000
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   20.6860    8.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,842)
2843

>  <Formula> (2,842)
C49H71N9O16

>  <MolWeight> (2,842)
1042.13874

>  <Cat> (2,842)
S8670

>  <Name> (2,842)
Vipivotide tetraxetan (PSMA-617)

>  <Synonyms> (2,842)
N/A

>  <Target> (2,842)
Drug-Linker Conjugat

>  <Form> (2,842)
Free Base

>  <CAS> (2,842)
1702967-37-0

>  <URL> (2,842)
http://www.selleckchem.com/products/vipivotide-tetraxetan.html

$$$$

csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (2,843)
2844

>  <Formula> (2,843)
C16H17N5O2

>  <MolWeight> (2,843)
311.33848

>  <Cat> (2,843)
S0039

>  <Name> (2,843)
BI-409306

>  <Synonyms> (2,843)
SUB 166499

>  <Target> (2,843)
PDE

>  <Form> (2,843)
Free Base

>  <CAS> (2,843)
1189767-28-9

>  <URL> (2,843)
http://www.selleckchem.com/products/bi-409306.html

$$$$

csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,844)
2845

>  <Formula> (2,844)
C19H24ClNO

>  <MolWeight> (2,844)
317.85296

>  <Cat> (2,844)
S0295

>  <Name> (2,844)
Anavex 2-73

>  <Synonyms> (2,844)
Blarcamesine hydrochloride, AVex-73 hydrochloride, AE-37 hydrochloride

>  <Target> (2,844)
Sigma Receptor

>  <Form> (2,844)
Hydrochloride

>  <CAS> (2,844)
195615-84-0

>  <URL> (2,844)
http://www.selleckchem.com/products/anavex-2-73.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (2,845)
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>  <Formula> (2,845)
C18H18F3N3O3

>  <MolWeight> (2,845)
381.3490296

>  <Cat> (2,845)
S0436

>  <Name> (2,845)
Pleconaril

>  <Synonyms> (2,845)
APO-P001, Picovir, VP 63843, WIN 63843

>  <Target> (2,845)
Anti-infection

>  <Form> (2,845)
Free Base

>  <CAS> (2,845)
153168-05-9

>  <URL> (2,845)
http://www.selleckchem.com/products/pleconaril.html

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>  <Mol_ID> (2,846)
2847

>  <Formula> (2,846)
C28H30F2N6O8S

>  <MolWeight> (2,846)
648.6350064

>  <Cat> (2,846)
S0471

>  <Name> (2,846)
TD139

>  <Synonyms> (2,846)
GB0-139, °ëÈéÄýËØ-3ÒÖÖÆ¼Á

>  <Target> (2,846)
Galectin

>  <Form> (2,846)
Free Base

>  <CAS> (2,846)
1450824-22-2

>  <URL> (2,846)
http://www.selleckchem.com/products/td139.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (2,847)
2848

>  <Formula> (2,847)
C24H28N6O3S

>  <MolWeight> (2,847)
480.58252

>  <Cat> (2,847)
S0487

>  <Name> (2,847)
Sulfatinib

>  <Synonyms> (2,847)
HMPL-012, Sufatinib, Surfatinib

>  <Target> (2,847)
CSF-1R

>  <Form> (2,847)
Free Base

>  <CAS> (2,847)
1308672-74-3

>  <URL> (2,847)
http://www.selleckchem.com/products/sulfatinib.html

$$$$

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>  <Mol_ID> (2,848)
2849

>  <Formula> (2,848)
C14H10BrNOS

>  <MolWeight> (2,848)
320.2043

>  <Cat> (2,848)
S0523

>  <Name> (2,848)
SB?4

>  <Synonyms> (2,848)
Benepali, Brenzys, Etanercept biosimilar

>  <Target> (2,848)
TGF-beta/Smad

>  <Form> (2,848)
Free Base

>  <CAS> (2,848)
100874-08-6

>  <URL> (2,848)
http://www.selleckchem.com/products/sb-4.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,849)
2850

>  <Formula> (2,849)
C32H43ClN2O9

>  <MolWeight> (2,849)
635.14482

>  <Cat> (2,849)
S2447

>  <Name> (2,849)
Ansamitocin P-3

>  <Synonyms> (2,849)
Antibiotic C 15003P3

>  <Target> (2,849)
ADC Cytotoxin

>  <Form> (2,849)
Free Base

>  <CAS> (2,849)
66584-72-3

>  <URL> (2,849)
http://www.selleckchem.com/products/ansamitocin-p-3-maytansinol-isobutyrate.html

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csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,850)
2851

>  <Formula> (2,850)
C21H19NO3S

>  <MolWeight> (2,850)
365.44546

>  <Cat> (2,850)
S6615

>  <Name> (2,850)
ATB 346

>  <Synonyms> (2,850)
N/A

>  <Target> (2,850)
COX

>  <Form> (2,850)
Free Base

>  <CAS> (2,850)
1226895-20-0

>  <URL> (2,850)
http://www.selleckchem.com/products/atb-346.html

$$$$

csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,851)
2852

>  <Formula> (2,851)
C4H10O2S2

>  <MolWeight> (2,851)
154.251

>  <Cat> (2,851)
S6829

>  <Name> (2,851)
DTT

>  <Synonyms> (2,851)
Cleland's reagent

>  <Target> (2,851)
Others

>  <Form> (2,851)
Free Base

>  <CAS> (2,851)
3483-12-3

>  <URL> (2,851)
http://www.selleckchem.com/products/dtt.html

$$$$

csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,852)
2853

>  <Formula> (2,852)
C23H26FN5O3

>  <MolWeight> (2,852)
439.4826432

>  <Cat> (2,852)
S6843

>  <Name> (2,852)
Vorolanib

>  <Synonyms> (2,852)
CM082

>  <Target> (2,852)
VEGFR

>  <Form> (2,852)
Free Base

>  <CAS> (2,852)
1013920-15-4

>  <URL> (2,852)
http://www.selleckchem.com/products/vorolanib.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (2,853)
2854

>  <Formula> (2,853)
C21H15ClF3NO2

>  <MolWeight> (2,853)
405.7975096

>  <Cat> (2,853)
S6844

>  <Name> (2,853)
BPN14770

>  <Synonyms> (2,853)
N/A

>  <Target> (2,853)
PDE

>  <Form> (2,853)
Free Base

>  <CAS> (2,853)
1606974-33-7

>  <URL> (2,853)
http://www.selleckchem.com/products/bpn14770.html

$$$$

csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6377    2.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    2.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    3.2751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3645    4.4871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4265    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    3.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    5.7664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2799    4.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,854)
2855

>  <Formula> (2,854)
C10H13FN2O4

>  <MolWeight> (2,854)
244.2196232

>  <Cat> (2,854)
S6848

>  <Name> (2,854)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (2,854)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (2,854)
Reverse Transcriptas

>  <Form> (2,854)
Free Base

>  <CAS> (2,854)
25526-93-6

>  <URL> (2,854)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1744    1.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744    3.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,855)
2856

>  <Formula> (2,855)
C11H15N3O2S

>  <MolWeight> (2,855)
253.3207

>  <Cat> (2,855)
S0018

>  <Name> (2,855)
Verdiperstat

>  <Target> (2,855)
Peroxidases

>  <Form> (2,855)
free base

>  <CAS> (2,855)
890655-80-8

>  <URL> (2,855)
http://www.selleckchem.com/products/verdiperstat.html

$$$$

csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.5101    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5101    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9349    4.1976    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    2.8000    1.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.9952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  9 15  2  0  0  0  0
  4 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 16 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,856)
2857

>  <Formula> (2,856)
C12H20N4O6S

>  <MolWeight> (2,856)
348.3754

>  <Cat> (2,856)
S0074

>  <Name> (2,856)
Relebactam

>  <Target> (2,856)
¦Â-lactamase

>  <Form> (2,856)
free base

>  <CAS> (2,856)
1174018-99-5

>  <URL> (2,856)
http://www.selleckchem.com/products/relebactam.html

$$$$

csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.7124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    2.2876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
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 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,857)
2858

>  <Formula> (2,857)
C16H10ClF3N2O

>  <MolWeight> (2,857)
338.7116096

>  <Cat> (2,857)
S0076

>  <Name> (2,857)
ABX464

>  <Target> (2,857)
Anti-infection

>  <Form> (2,857)
free base

>  <CAS> (2,857)
1258453-75-6

>  <URL> (2,857)
http://www.selleckchem.com/products/abx464.html

$$$$

csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 29 33  1  0  0  0  0
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 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,858)
2859

>  <Formula> (2,858)
C25H40N8O2

>  <MolWeight> (2,858)
484.6375

>  <Cat> (2,858)
S0085

>  <Name> (2,858)
BMS-813160

>  <Target> (2,858)
CCR

>  <Form> (2,858)
free base

>  <CAS> (2,858)
1286279-29-5

>  <URL> (2,858)
http://www.selleckchem.com/products/bms813160.html

$$$$

csChFnd80/10092410252D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,859)
2860

>  <Formula> (2,859)
C24H27F2N5O4

>  <MolWeight> (2,859)
487.4990864

>  <Cat> (2,859)
S0088

>  <Name> (2,859)
Pemigatinib (INCB054828)

>  <Target> (2,859)
FGFR

>  <Form> (2,859)
free base

>  <CAS> (2,859)
1513857-77-6

>  <URL> (2,859)
http://www.selleckchem.com/products/pemigatinib-incb054828.html

$$$$

csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,860)
2861

>  <Formula> (2,860)
C23H33NaO5

>  <MolWeight> (2,860)
412.49489

>  <Cat> (2,860)
S0325

>  <Name> (2,860)
Treprostinil sodium

>  <Target> (2,860)
Prostaglandin Recept

>  <Form> (2,860)
sodium

>  <CAS> (2,860)
289480-64-4

>  <URL> (2,860)
http://www.selleckchem.com/products/treprostinil-sodium.html

$$$$

csChFnd80/10092410252D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,861)
2862

>  <Formula> (2,861)
C28H31FN4O

>  <MolWeight> (2,861)
458.5703432

>  <Cat> (2,861)
S0398

>  <Name> (2,861)
Astemizole

>  <Target> (2,861)
Histamine Receptor

>  <Form> (2,861)
free base

>  <CAS> (2,861)
68844-77-9

>  <URL> (2,861)
http://www.selleckchem.com/products/astemizole.html

$$$$

csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,862)
2863

>  <Formula> (2,862)
C17H17N3O

>  <MolWeight> (2,862)
279.33638

>  <Cat> (2,862)
S0777

>  <Name> (2,862)
APX-115 free base

>  <Target> (2,862)
NADPH-oxidase

>  <Form> (2,862)
free base

>  <CAS> (2,862)
1270084-92-8

>  <URL> (2,862)
http://www.selleckchem.com/products/apx-115-free-base.html

$$$$

csChFnd80/10092410252D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,863)
2864

>  <Formula> (2,863)
C26H30FNO7S

>  <MolWeight> (2,863)
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>  <Cat> (2,863)
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>  <Name> (2,863)
Ipragliflozin L-Proline

>  <Target> (2,863)
SGLT

>  <Form> (2,863)
free base

>  <CAS> (2,863)
951382-34-6

>  <URL> (2,863)
http://www.selleckchem.com/products/ipragliflozin-l-proline.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,864)
2865

>  <Formula> (2,864)
C47H55ClF3N5O6S3

>  <MolWeight> (2,864)
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>  <Cat> (2,864)
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>  <Name> (2,864)
Navitoclax (ABT-263)

>  <Target> (2,864)
Bcl-2

>  <Form> (2,864)
free base

>  <CAS> (2,864)
923564-51-6

>  <URL> (2,864)
http://www.selleckchem.com/products/ABT-263.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,865)
2866

>  <Formula> (2,865)
C43H57N5O11S

>  <MolWeight> (2,865)
852.00458

>  <Cat> (2,865)
S2440

>  <Name> (2,865)
Vindesine sulfate

>  <Target> (2,865)
Microtubule Associat

>  <Form> (2,865)
sulfate

>  <CAS> (2,865)
59917-39-4

>  <URL> (2,865)
http://www.selleckchem.com/products/vindesine-sulfate.html

$$$$

csChFnd80/10092410252D

  6  5  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,866)
2867

>  <Formula> (2,866)
C3H7NO2

>  <MolWeight> (2,866)
89.09318

>  <Cat> (2,866)
S3203

>  <Name> (2,866)
D-Alanine

>  <Target> (2,866)
NMDAR

>  <Form> (2,866)
free base

>  <CAS> (2,866)
338-69-2

>  <URL> (2,866)
http://www.selleckchem.com/products/d-alanine.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,867)
2868

>  <Formula> (2,867)
C47H48N3NaO7S2

>  <MolWeight> (2,867)
854.01969

>  <Cat> (2,867)
S3217

>  <Name> (2,867)
Brilliant Blue G

>  <Target> (2,867)
P2 Receptor

>  <Form> (2,867)
free base

>  <CAS> (2,867)
6104-58-1

>  <URL> (2,867)
http://www.selleckchem.com/products/brilliant-blue-g.html

$$$$

csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,868)
2869

>  <Formula> (2,868)
C7H7NO2

>  <MolWeight> (2,868)
137.13598

>  <Cat> (2,868)
S3220

>  <Name> (2,868)
Trigonelline

>  <Target> (2,868)
Phospholipase (e.g. 

>  <Form> (2,868)
free base

>  <CAS> (2,868)
535-83-1

>  <URL> (2,868)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/10092410252D

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 25 38  2  0  0  0  0
M  END
>  <Mol_ID> (2,869)
2870

>  <Formula> (2,869)
C30H16O8

>  <MolWeight> (2,869)
504.44324

>  <Cat> (2,869)
S3273

>  <Name> (2,869)
Hypericin

>  <Target> (2,869)
MAO

>  <Form> (2,869)
free base

>  <CAS> (2,869)
548-04-9

>  <URL> (2,869)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/10092410252D

 37 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,870)
2871

>  <Formula> (2,870)
C25H24O12

>  <MolWeight> (2,870)
516.45086

>  <Cat> (2,870)
S3301

>  <Name> (2,870)
Cynarin

>  <Target> (2,870)
CD markers

>  <Form> (2,870)
free base

>  <CAS> (2,870)
30964-13-7

>  <URL> (2,870)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,871)
2872

>  <Formula> (2,871)
C23H24O6

>  <MolWeight> (2,871)
396.43306

>  <Cat> (2,871)
S6630

>  <Name> (2,871)
Dimethylcurcumin (ASC-J9)

>  <Target> (2,871)
Androgen Receptor

>  <Form> (2,871)
free base

>  <CAS> (2,871)
52328-98-0

>  <URL> (2,871)
http://www.selleckchem.com/products/dimethylcurcumin-asc-j9.html

$$$$

csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,872)
2873

>  <Formula> (2,872)
C14H19N5O4S

>  <MolWeight> (2,872)
353.39676

>  <Cat> (2,872)
S6664

>  <Name> (2,872)
Gefapixant

>  <Target> (2,872)
P2 Receptor

>  <Form> (2,872)
free base

>  <CAS> (2,872)
1015787-98-0

>  <URL> (2,872)
http://www.selleckchem.com/products/gefapixant.html

$$$$

csChFnd80/10092410252D

 31 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,873)
2874

>  <Formula> (2,873)
C20H15F3N8

>  <MolWeight> (2,873)
424.3819096

>  <Cat> (2,873)
S6762

>  <Name> (2,873)
Bozitinib (PLB-1001)

>  <Target> (2,873)
c-Met

>  <Form> (2,873)
free base

>  <CAS> (2,873)
1440964-89-5

>  <URL> (2,873)
http://www.selleckchem.com/products/bozitinib.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,874)
2875

>  <Formula> (2,874)
C27H24N6

>  <MolWeight> (2,874)
432.51966

>  <Cat> (2,874)
S6811

>  <Name> (2,874)
Miransertib (ARQ-092)

>  <Target> (2,874)
Akt

>  <Form> (2,874)
free base

>  <CAS> (2,874)
1313881-70-7

>  <URL> (2,874)
http://www.selleckchem.com/products/miransertib.html

$$$$

csChFnd80/10092410252D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,875)
2876

>  <Formula> (2,875)
C30H30O8

>  <MolWeight> (2,875)
518.5544

>  <Cat> (2,875)
S6852

>  <Name> (2,875)
Gossypol

>  <Target> (2,875)
Dehydrogenase

>  <Form> (2,875)
free base

>  <CAS> (2,875)
303-45-7

>  <URL> (2,875)
http://www.selleckchem.com/products/gossypol.html

$$$$

csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,876)
2877

>  <Formula> (2,876)
C5H6O4

>  <MolWeight> (2,876)
130.09874

>  <Cat> (2,876)
S6889

>  <Name> (2,876)
Monomethyl Fumarate

>  <Target> (2,876)
GPR

>  <Form> (2,876)
free base

>  <CAS> (2,876)
2756-87-8

>  <URL> (2,876)
http://www.selleckchem.com/products/monomethyl-fumarate.html

$$$$

csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,877)
2878

>  <Formula> (2,877)
C24H34O5

>  <MolWeight> (2,877)
402.52376

>  <Cat> (2,877)
S6896

>  <Name> (2,877)
Clascoterone

>  <Target> (2,877)
Androgen Receptor

>  <Form> (2,877)
free base

>  <CAS> (2,877)
19608-29-8

>  <URL> (2,877)
http://www.selleckchem.com/products/clascoterone.html

$$$$

csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,878)
2879

>  <Formula> (2,878)
C10H20O2

>  <MolWeight> (2,878)
172.2646

>  <Cat> (2,878)
S6906

>  <Name> (2,878)
Capric acid

>  <Target> (2,878)
GluR

>  <Form> (2,878)
free base

>  <CAS> (2,878)
334-48-5

>  <URL> (2,878)
http://www.selleckchem.com/products/capric-acid.html

$$$$

csChFnd80/10092410252D

 50 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,879)
2880

>  <Formula> (2,879)
C41H52N4O4S

>  <MolWeight> (2,879)
696.94098

>  <Cat> (2,879)
S8512

>  <Name> (2,879)
Cenicriviroc

>  <Target> (2,879)
CCR

>  <Form> (2,879)
free base

>  <CAS> (2,879)
497223-25-3

>  <URL> (2,879)
http://www.selleckchem.com/products/cenicriviroc.html

$$$$

csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,880)
2881

>  <Formula> (2,880)
C26H25N3O3

>  <MolWeight> (2,880)
427.495

>  <Cat> (2,880)
S9600

>  <Name> (2,880)
Orelabrutinib

>  <Target> (2,880)
BTK

>  <Form> (2,880)
free base

>  <CAS> (2,880)
1655504-04-3

>  <URL> (2,880)
http://www.selleckchem.com/products/orelabrutinib.html

$$$$

csChFnd80/10092410252D

 30 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,881)
2882

>  <Formula> (2,881)
C22H13FN2O5

>  <MolWeight> (2,881)
404.3474232

>  <Cat> (2,881)
S9602

>  <Name> (2,881)
9-ing-41

>  <Target> (2,881)
GSK-3

>  <Form> (2,881)
free base

>  <CAS> (2,881)
1034895-42-5

>  <URL> (2,881)
http://www.selleckchem.com/products/9-ing-41.html

$$$$

csChFnd80/10092410252D

 21 20  0  0  0  0  0  0  0  0999 V2000
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M  END
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>  <Formula> (2,882)
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>  <MolWeight> (2,882)
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>  <Cat> (2,882)
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>  <Target> (2,882)
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>  <Form> (2,882)
free base

>  <CAS> (2,882)
57818-44-7

>  <URL> (2,882)
http://www.selleckchem.com/products/abtl-0812.html

$$$$

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M  END
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>  <Formula> (2,883)
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>  <MolWeight> (2,883)
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>  <Cat> (2,883)
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>  <Name> (2,883)
Donafenib (Sorafenib D3)

>  <Target> (2,883)
Raf

>  <Form> (2,883)
free base

>  <CAS> (2,883)
1130115-44-4

>  <URL> (2,883)
http://www.selleckchem.com/products/donafenib-sorafenib-d3.html

$$$$

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M  END
>  <Mol_ID> (2,884)
2885

>  <Formula> (2,884)
C57H65F5N10O8

>  <MolWeight> (2,884)
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>  <Cat> (2,884)
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>  <Name> (2,884)
Pibrentasvir (ABT-530)

>  <Target> (2,884)
HCV Protease

>  <Form> (2,884)
free base

>  <CAS> (2,884)
1353900-92-1

>  <URL> (2,884)
http://www.selleckchem.com/products/pibrentasvir-abt-530-.html

$$$$

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M  END
>  <Mol_ID> (2,885)
2886

>  <Formula> (2,885)
C25H27F2N4O8P

>  <MolWeight> (2,885)
580.4744474

>  <Cat> (2,885)
S9649

>  <Name> (2,885)
Acelarin (NUC-1031)

>  <Target> (2,885)
DNA/RNA Synthesis

>  <Form> (2,885)
free base

>  <CAS> (2,885)
840506-29-8

>  <URL> (2,885)
http://www.selleckchem.com/products/acelarin-nuc-1031.html

$$$$

csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   12.3119    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
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M  END
>  <Mol_ID> (2,886)
2887

>  <Formula> (2,886)
C27H27F2N5O3

>  <MolWeight> (2,886)
507.5317864

>  <Cat> (2,886)
S9660

>  <Name> (2,886)
Remibrutinib (LOU064)

>  <Target> (2,886)
BTK

>  <Form> (2,886)
free base

>  <CAS> (2,886)
1787294-07-8

>  <URL> (2,886)
http://www.selleckchem.com/products/remibrutinib-lou064.html

$$$$

csChFnd80/10092410252D

152158  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,887)
2888

>  <Formula> (2,887)
C97H144FN33O19S2

>  <MolWeight> (2,887)
2159.5193632

>  <Cat> (2,887)
S9665

>  <Name> (2,887)
Motixafortide (BL-8040)

>  <Target> (2,887)
CXCR

>  <Form> (2,887)
free base

>  <CAS> (2,887)
664334-36-5

>  <URL> (2,887)
http://www.selleckchem.com/products/motixafortide-bl-8040-.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,888)
2889

>  <Formula> (2,888)
C33H38N4O6

>  <MolWeight> (2,888)
586.67802

>  <Cat> (2,888)
S1198

>  <Name> (2,888)
Irinotecan

>  <Synonyms> (2,888)
CPT-11

>  <Target> (2,888)
Topoisomerase

>  <Form> (2,888)
Free Base

>  <CAS> (2,888)
97682-44-5

>  <URL> (2,888)
https://www.selleckchem.com/products/Irinotecan-cpt-11.html

$$$$

csChFnd80/10092410252D

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    8.1557    7.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7170    6.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546    7.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0023    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4374   10.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   10.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824   10.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5549    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
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 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  8 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
  5 20  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 19  1  0  0  0  0
 27 30  2  0  0  0  0
  1 31  1  6  0  0  0
  2 32  1  1  0  0  0
  3 34  1  1  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,889)
2890

>  <Formula> (2,889)
C28H26N4O3

>  <MolWeight> (2,889)
466.53104

>  <Cat> (2,889)
S1421

>  <Name> (2,889)
Staurosporine

>  <Synonyms> (2,889)
CGP 41251

>  <Target> (2,889)
PKC,ADC Cytotoxin,PKA,S6 Kinase,CaMK,PKG i

>  <Form> (2,889)
Free Base

>  <CAS> (2,889)
62996-74-1

>  <URL> (2,889)
https://www.selleckchem.com/products/Staurosporine.html

$$$$

csChFnd80/10092410252D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,890)
2891

>  <Formula> (2,890)
C5H5N5

>  <MolWeight> (2,890)
135.1267

>  <Cat> (2,890)
S1981

>  <Name> (2,890)
Adenine

>  <Synonyms> (2,890)
N/A

>  <Target> (2,890)
DNA/RNA Synthesis

>  <Form> (2,890)
Free Base

>  <CAS> (2,890)
73-24-5

>  <URL> (2,890)
https://www.selleckchem.com/products/adenine.html

$$$$

csChFnd80/10092410252D

 40 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  2  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,891)
2892

>  <Formula> (2,891)
C20H32N6O12S2

>  <MolWeight> (2,891)
612.63108

>  <Cat> (2,891)
S3743

>  <Name> (2,891)
Oxiglutatione

>  <Synonyms> (2,891)
Oxidized glutathione, Glutathione disulfide, GSSG, Bi(glutathion-S-yl)

>  <Target> (2,891)
others

>  <Form> (2,891)
Free Base

>  <CAS> (2,891)
27025-41-8

>  <URL> (2,891)
https://www.selleckchem.com/products/oxiglutatione.html

$$$$

csChFnd80/10092410252D

 44 49  0  0  0  0  0  0  0  0999 V2000
    3.8178    6.2515    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.0960    4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    6.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    7.7745    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.8818    4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    4.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    5.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    9.3165    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2861    6.8299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5977    4.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    8.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0136    9.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366   10.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    6.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 33 40  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,892)
2893

>  <Formula> (2,892)
C34H32ClFeN4O4

>  <MolWeight> (2,892)
651.94028

>  <Cat> (2,892)
S5645

>  <Name> (2,892)
Hemin

>  <Synonyms> (2,892)
protohemin

>  <Target> (2,892)
others

>  <Form> (2,892)
Free Base

>  <CAS> (2,892)
16009-13-5

>  <URL> (2,892)
https://www.selleckchem.com/products/hemin.html

$$$$

csChFnd80/10092410252D

  9 10  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (2,893)
2894

>  <Formula> (2,893)
C8H7N

>  <MolWeight> (2,893)
117.14788

>  <Cat> (2,893)
S6358

>  <Name> (2,893)
Indole

>  <Synonyms> (2,893)
2,3-Benzopyrrole

>  <Target> (2,893)
others

>  <Form> (2,893)
Free Base

>  <CAS> (2,893)
120-72-9

>  <URL> (2,893)
https://www.selleckchem.com/products/indole.html

$$$$

csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.2942    4.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    1.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7497    0.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4895    7.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    4.1461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1845    3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    5.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    9.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    8.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
 10  4  1  6  0  0  0
  4 12  1  0  0  0  0
  8  5  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  6  0  0  0
  8 12  1  6  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,894)
2895

>  <Formula> (2,894)
C17H23N3O3

>  <MolWeight> (2,894)
317.38282

>  <Cat> (2,894)
S0552

>  <Name> (2,894)
BNC210

>  <Synonyms> (2,894)
H-Ile-Trp-OH, IW-2143

>  <Target> (2,894)
AChR

>  <Form> (2,894)
Free Base

>  <CAS> (2,894)
13589-06-5

>  <URL> (2,894)
https://www.selleckchem.com/products/bnc210.html

$$$$

csChFnd80/10092410252D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5995    0.2734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,895)
2896

>  <Formula> (2,895)
C14H14ClNS

>  <MolWeight> (2,895)
263.78566

>  <Cat> (2,895)
S0721

>  <Name> (2,895)
Ticlopidine

>  <Synonyms> (2,895)
Yuclid, Ticlopidinum, Ticlopidina

>  <Target> (2,895)
P450 (e.g. CYP17). Adenosine Receptor

>  <Form> (2,895)
Free Base

>  <CAS> (2,895)
55142-85-3

>  <URL> (2,895)
https://www.selleckchem.com/products/ticlopidine.html

$$$$

csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2157    4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    0.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,896)
2897

>  <Formula> (2,896)
C7H6O3

>  <MolWeight> (2,896)
138.12074

>  <Cat> (2,896)
S6367

>  <Name> (2,896)
3-Hydroxybenzoic acid

>  <Synonyms> (2,896)
m-Hydroxybenzoic acid, 3-Carboxyphenol, m-Salicylic acid

>  <Target> (2,896)
others

>  <Form> (2,896)
Free Base

>  <CAS> (2,896)
1999/6/9

>  <URL> (2,896)
https://www.selleckchem.com/products/3-hydroxybenzoic-acid.html

$$$$

csChFnd80/10092410252D

 70 77  0  0  0  0  0  0  0  0999 V2000
   12.2908   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2908   15.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0783   16.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8658   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   17.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8658   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2908   18.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2889   19.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033   17.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5031   16.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7139   18.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9264   17.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7149   19.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6535   16.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4410   15.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,897)
2898

>  <Formula> (2,897)
C48H76O19

>  <MolWeight> (2,897)
957.10564

>  <Cat> (2,897)
S9103

>  <Name> (2,897)
Ginsenoside Ro

>  <Synonyms> (2,897)
Chikusetsusaponin V

>  <Target> (2,897)
others

>  <Form> (2,897)
Free Base

>  <CAS> (2,897)
34367-04-9

>  <URL> (2,897)
https://www.selleckchem.com/products/ginsenoside-ro.html

$$$$

csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1444    3.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506    1.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,898)
2899

>  <Formula> (2,898)
C11H16N4O4

>  <MolWeight> (2,898)
268.26914

>  <Cat> (2,898)
S9521

>  <Name> (2,898)
Pentostatin

>  <Synonyms> (2,898)
N/A

>  <Target> (2,898)
DNA/RNA synthesis

>  <Form> (2,898)
Free Base

>  <CAS> (2,898)
53910-25-1

>  <URL> (2,898)
https://www.selleckchem.com/products/pentostatin.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,899)
2900

>  <Formula> (2,899)
C56H73N11O12S2

>  <MolWeight> (2,899)
1156.37532

>  <Cat> (2,899)
P1088

>  <Name> (2,899)
Lanreotide acetate

>  <Synonyms> (2,899)
Laromustine, Angiopeptin, BIM 23014, BIM 23014C, BM 23014, Dermopeptin

>  <Target> (2,899)
GHSR

>  <Form> (2,899)
Acetate

>  <CAS> (2,899)
2378114-72-6

>  <URL> (2,899)
https://www.selleckchem.com/products/lanreotide-acetate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,900)
2901

>  <Formula> (2,900)
C14H15N3O

>  <MolWeight> (2,900)
241.2884

>  <Cat> (2,900)
S0165

>  <Name> (2,900)
Ampalex (CX-516)

>  <Synonyms> (2,900)
Ampakine CX 516, BDP-12, SPD 420

>  <Target> (2,900)
GluR

>  <Form> (2,900)
Free Base

>  <CAS> (2,900)
154235-83-3

>  <URL> (2,900)
https://www.selleckchem.com/products/cx-516.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,901)
2902

>  <Formula> (2,901)
C13H14N2O3

>  <MolWeight> (2,901)
246.26186

>  <Cat> (2,901)
S0323

>  <Name> (2,901)
Antineoplaston A10

>  <Synonyms> (2,901)
N/A

>  <Target> (2,901)
Ras

>  <Form> (2,901)
Free Base

>  <CAS> (2,901)
91531-30-5

>  <URL> (2,901)
https://www.selleckchem.com/products/antineoplaston-a10.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,902)
2903

>  <Formula> (2,902)
C33H35F4N3O2

>  <MolWeight> (2,902)
581.6435128

>  <Cat> (2,902)
S0474

>  <Name> (2,902)
Avacopan

>  <Synonyms> (2,902)
CCX168

>  <Target> (2,902)
Immunology & Inflammation related

>  <Form> (2,902)
Free Base

>  <CAS> (2,902)
1346623-17-3

>  <URL> (2,902)
https://www.selleckchem.com/products/avacopan-ccx168-.html

$$$$

csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,903)
2904

>  <Formula> (2,903)
C18H17ClF2N4O3

>  <MolWeight> (2,903)
410.8023864

>  <Cat> (2,903)
S0497

>  <Name> (2,903)
JNJ-42165279

>  <Synonyms> (2,903)
JNJ-5279

>  <Target> (2,903)
FAAH

>  <Form> (2,903)
Free Base

>  <CAS> (2,903)
1346528-50-4

>  <URL> (2,903)
https://www.selleckchem.com/products/jnj-42165279.html

$$$$

csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,904)
2905

>  <Formula> (2,904)
C18H18ClIN6O4

>  <MolWeight> (2,904)
544.73079

>  <Cat> (2,904)
S0498

>  <Name> (2,904)
Namodenoson (CF-102)

>  <Synonyms> (2,904)
2-Cl-IB-MECA

>  <Target> (2,904)
Adenosine Receptor

>  <Form> (2,904)
Free Base

>  <CAS> (2,904)
163042-96-4

>  <URL> (2,904)
https://www.selleckchem.com/products/namodenoson-cf-102.html

$$$$

csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,905)
2906

>  <Formula> (2,905)
C16H11Cl2N3O2S

>  <MolWeight> (2,905)
380.24844

>  <Cat> (2,905)
S0795

>  <Name> (2,905)
O-304

>  <Synonyms> (2,905)
O-304X

>  <Target> (2,905)
AMPK

>  <Form> (2,905)
Free Base

>  <CAS> (2,905)
1261289-04-6

>  <URL> (2,905)
https://www.selleckchem.com/products/o-304.html

$$$$

csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3015    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6938    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8709    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0861    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4403    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8327    6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,906)
2907

>  <Formula> (2,906)
C20H31NO3

>  <MolWeight> (2,906)
333.46504

>  <Cat> (2,906)
S0869

>  <Name> (2,906)
Carbetapentane

>  <Synonyms> (2,906)
Pentoxyverine, CB

>  <Target> (2,906)
Sigma Receptor

>  <Form> (2,906)
Free Base

>  <CAS> (2,906)
77-23-6

>  <URL> (2,906)
https://www.selleckchem.com/products/carbetapentane.html

$$$$

csChFnd80/10092410252D

 36 39  0  0  0  0  0  0  0  0999 V2000
    7.8588    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1336    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    8.4002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1336    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    7.0001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6464    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5001    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674    2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4962    2.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2838    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7086    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2838    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4962    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7086    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7086    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2838    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    6.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7086    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2838    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    6.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4962    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3460    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 28  1  0  0  0  0
  3 36  1  0  0  0  0
  4 28  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  1  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  2  0  0  0  0
 19 28  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,907)
2908

>  <Formula> (2,907)
C27H29N3O6

>  <MolWeight> (2,907)
491.53566

>  <Cat> (2,907)
S0870

>  <Name> (2,907)
Barnidipine

>  <Synonyms> (2,907)
Libradin, Mepirodipine, Vasexten, YM-09730-5, Cyress, Hypoca, Oldeca

>  <Target> (2,907)
Calcium Channel

>  <Form> (2,907)
Free Base

>  <CAS> (2,907)
104713-75-9

>  <URL> (2,907)
https://www.selleckchem.com/products/barnidipine.html

$$$$

csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
   13.3371    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5495    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4697    8.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045    8.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0371    9.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6371    9.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 29  2  0  0  0  0
  4  7  1  0  0  0  0
 11  5  1  6  0  0  0
  5 21  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,908)
2909

>  <Formula> (2,908)
C22H33N3O4

>  <MolWeight> (2,908)
403.51512

>  <Cat> (2,908)
S1313

>  <Name> (2,908)
GSK3117391

>  <Synonyms> (2,908)
GSK3117391A, HDAC-IN-3

>  <Target> (2,908)
HDAC

>  <Form> (2,908)
Free Base

>  <CAS> (2,908)
1018673-42-1

>  <URL> (2,908)
https://www.selleckchem.com/products/gsk3117391.html

$$$$

csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,909)
2910

>  <Formula> (2,909)
C4H6O6

>  <MolWeight> (2,909)
150.08684

>  <Cat> (2,909)
S2997

>  <Name> (2,909)
DL-Tartaric acid

>  <Synonyms> (2,909)
2,3-Dihydroxysuccinic acid

>  <Target> (2,909)
others

>  <Form> (2,909)
Free Base

>  <CAS> (2,909)
133-37-9, 526-83-0

>  <URL> (2,909)
https://www.selleckchem.com/products/dl-tartaric-acid.html

$$$$

csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,910)
2911

>  <Formula> (2,910)
C10H18O

>  <MolWeight> (2,910)
154.24932

>  <Cat> (2,910)
S3009

>  <Name> (2,910)
Menthone

>  <Synonyms> (2,910)
N/A

>  <Target> (2,910)
DNA/RNA Synthesis

>  <Form> (2,910)
Free Base

>  <CAS> (2,910)
10458-14-7

>  <URL> (2,910)
https://www.selleckchem.com/products/menthone.html

$$$$

csChFnd80/10092410252D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,911)
2912

>  <Formula> (2,911)
C3H4O4

>  <MolWeight> (2,911)
104.06146

>  <Cat> (2,911)
S3029

>  <Name> (2,911)
Malonic acid

>  <Synonyms> (2,911)
MOA

>  <Target> (2,911)
others

>  <Form> (2,911)
Free Base

>  <CAS> (2,911)
141-82-2

>  <URL> (2,911)
https://www.selleckchem.com/products/malonic-acid.html

$$$$

csChFnd80/10092410252D

 33 35  0  0  0  0  0  0  0  0999 V2000
   14.1487   10.0827    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3380    7.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   10.0175    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.4198    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    5.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5504    3.6212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3380    2.9212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1256    3.6212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8516    2.9117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8751    5.4478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3380    5.7213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1256    5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    1.4535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8751    3.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    6.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3101    6.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5307    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.4433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6800    7.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751    7.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    8.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4849    8.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380    4.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    2.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  2  1  6  0  0  0
 25  3  1  6  0  0  0
  4 29  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  1  0  0  0
 11 17  1  0  0  0  0
 11 21  1  1  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 24  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  1  1  0  0  0
  8 31  1  1  0  0  0
  7 32  1  6  0  0  0
  9 33  1  6  0  0  0
M  END
>  <Mol_ID> (2,912)
2913

>  <Formula> (2,912)
C24H39NaO4

>  <MolWeight> (2,912)
414.55383

>  <Cat> (2,912)
S3069

>  <Name> (2,912)
Deoxycholic acid sodium salt

>  <Synonyms> (2,912)
Sodium Deoxycholate, Sodium Desoxycholate, Cholanoic Acid, ATX-101, Ky

>  <Target> (2,912)
GPCR19

>  <Form> (2,912)
Sodium salt

>  <CAS> (2,912)
302-95-4

>  <URL> (2,912)
https://www.selleckchem.com/products/deoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,913)
2914

>  <Formula> (2,913)
C4H4O4

>  <MolWeight> (2,913)
116.07216

>  <Cat> (2,913)
S3086

>  <Name> (2,913)
Maleic acid

>  <Synonyms> (2,913)
N/A

>  <Target> (2,913)
Decarboxylase

>  <Form> (2,913)
Free Base

>  <CAS> (2,913)
110-16-7

>  <URL> (2,913)
https://www.selleckchem.com/products/maleic-acid.html

$$$$

csChFnd80/10092410252D

  5  5  0  0  0  0  0  0  0  0999 V2000
    1.1326    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,914)
2915

>  <Formula> (2,914)
C3H4N2

>  <MolWeight> (2,914)
68.07726

>  <Cat> (2,914)
S3093

>  <Name> (2,914)
Pyrazole

>  <Synonyms> (2,914)
1H-pyrazole

>  <Target> (2,914)
others

>  <Form> (2,914)
Free Base

>  <CAS> (2,914)
288-13-1

>  <URL> (2,914)
https://www.selleckchem.com/products/pyrazole.html

$$$$

csChFnd80/10092410252D

 13 11  0  0  0  0  0  0  0  0999 V2000
    2.6587    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    2.6909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    5.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    4.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7438    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  9  6  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,915)
2916

>  <Formula> (2,915)
C6H12ClN3O3

>  <MolWeight> (2,915)
209.63078

>  <Cat> (2,915)
S3096

>  <Name> (2,915)
L-Histidine monohydrochloride monohydr

>  <Synonyms> (2,915)
L-Histidine hydrochloride hydrate, H-His-OH.HCl.H2O

>  <Target> (2,915)
others

>  <Form> (2,915)
Monohydrate

>  <CAS> (2,915)
5934-29-2

>  <URL> (2,915)
https://www.selleckchem.com/products/l-histidine-monohydrochloride-monohydrate.h

$$$$

csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  2  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,916)
2917

>  <Formula> (2,916)
C5H10O4

>  <MolWeight> (2,916)
134.1305

>  <Cat> (2,916)
S3101

>  <Name> (2,916)
2-Deoxy-D-ribose

>  <Synonyms> (2,916)
Thyminose, Deoxyribose

>  <Target> (2,916)
others

>  <Form> (2,916)
Free Base

>  <CAS> (2,916)
533-67-5

>  <URL> (2,916)
https://www.selleckchem.com/products/2-deoxy-d-ribose.html

$$$$

csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.1806    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,917)
2918

>  <Formula> (2,917)
C8H10ClNO3

>  <MolWeight> (2,917)
203.6229

>  <Cat> (2,917)
S3111

>  <Name> (2,917)
Pyridoxal hydrochloride

>  <Synonyms> (2,917)
HQ

>  <Target> (2,917)
others

>  <Form> (2,917)
Free Base

>  <CAS> (2,917)
65-22-5

>  <URL> (2,917)
https://www.selleckchem.com/products/pyridoxal-hydrochloride.html

$$$$

csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  2  1  6  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,918)
2919

>  <Formula> (2,918)
C4H6O6

>  <MolWeight> (2,918)
150.08684

>  <Cat> (2,918)
S3134

>  <Name> (2,918)
D-(-)-Tartaric acid

>  <Synonyms> (2,918)
D-Tartaric acid

>  <Target> (2,918)
others

>  <Form> (2,918)
Free Base

>  <CAS> (2,918)
147-71-7

>  <URL> (2,918)
https://www.selleckchem.com/products/d-tartaric-acid.html

$$$$

csChFnd80/10092410252D

  7  7  0  0  0  0  0  0  0  0999 V2000
    4.9283    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    2.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,919)
2920

>  <Formula> (2,919)
C4H3NO2

>  <MolWeight> (2,919)
97.07212

>  <Cat> (2,919)
S3141

>  <Name> (2,919)
Maleimide

>  <Synonyms> (2,919)
N/A

>  <Target> (2,919)
dyes. ADC linker

>  <Form> (2,919)
Free Base

>  <CAS> (2,919)
541-59-3

>  <URL> (2,919)
https://www.selleckchem.com/products/maleimide.html

$$$$

csChFnd80/10092410252D

  9  7  0  0  0  0  0  0  0  0999 V2000
    8.6380    0.0389    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,920)
2921

>  <Formula> (2,920)
C6H7KO2

>  <MolWeight> (2,920)
150.21688

>  <Cat> (2,920)
S3142

>  <Name> (2,920)
Potassium sorbate

>  <Synonyms> (2,920)
Sorbic acid potassium

>  <Target> (2,920)
others

>  <Form> (2,920)
Potassium

>  <CAS> (2,920)
24634-61-5

>  <URL> (2,920)
https://www.selleckchem.com/products/potassium-sorbate.html

$$$$

csChFnd80/10092410252D

  6  5  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,921)
2922

>  <Formula> (2,921)
C3H4O3

>  <MolWeight> (2,921)
88.06206

>  <Cat> (2,921)
S3143

>  <Name> (2,921)
Pyruvic acid

>  <Synonyms> (2,921)
Acetylformic acid

>  <Target> (2,921)
LDH. Casein Kinase. ATPase.

>  <Form> (2,921)
Free Base

>  <CAS> (2,921)
127-17-3

>  <URL> (2,921)
https://www.selleckchem.com/products/pyruvic-acid.html

$$$$

csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,922)
2923

>  <Formula> (2,922)
C5H8O4

>  <MolWeight> (2,922)
132.11462

>  <Cat> (2,922)
S3152

>  <Name> (2,922)
Glutaric acid

>  <Synonyms> (2,922)
GA

>  <Target> (2,922)
others

>  <Form> (2,922)
Free Base

>  <CAS> (2,922)
110-94-1

>  <URL> (2,922)
https://www.selleckchem.com/products/glutaric-acid.html

$$$$

csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,923)
2924

>  <Formula> (2,923)
C15H20O3

>  <MolWeight> (2,923)
248.3175

>  <Cat> (2,923)
S3218

>  <Name> (2,923)
Amiloxate

>  <Synonyms> (2,923)
Amiloxiate, Isoamyl Methoxycinnamate, Isopentyl 4-methoxycinnamate, Is

>  <Target> (2,923)
Anti-infection

>  <Form> (2,923)
Free Base

>  <CAS> (2,923)
71617-10-2

>  <URL> (2,923)
https://www.selleckchem.com/products/amiloxate.html

$$$$

csChFnd80/10092410252D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,924)
2925

>  <Formula> (2,924)
C9H10N2

>  <MolWeight> (2,924)
146.1891

>  <Cat> (2,924)
S3311

>  <Name> (2,924)
Myosmine

>  <Synonyms> (2,924)
N/A

>  <Target> (2,924)
AChR

>  <Form> (2,924)
Free Base

>  <CAS> (2,924)
532-12-7

>  <URL> (2,924)
https://www.selleckchem.com/products/myosmine.html

$$$$

csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,925)
2926

>  <Formula> (2,925)
C6H12O2

>  <MolWeight> (2,925)
116.15828

>  <Cat> (2,925)
S3314

>  <Name> (2,925)
2-Methylpentanoic acid

>  <Synonyms> (2,925)
2-Methylvaleric acid, Methylpropylacetic acid

>  <Target> (2,925)
others

>  <Form> (2,925)
Free Base

>  <CAS> (2,925)
97-61-0

>  <URL> (2,925)
https://www.selleckchem.com/products/2-methylpentanoic-acid.html

$$$$

csChFnd80/10092410252D

 13 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5491    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  3 11  1  6  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (2,926)
2927

>  <Formula> (2,926)
C6H14ClNO5

>  <MolWeight> (2,926)
215.63206

>  <Cat> (2,926)
S3332

>  <Name> (2,926)
D-Mannosamine hydrochloride

>  <Synonyms> (2,926)
(2S,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanal hydrochloride

>  <Target> (2,926)
others

>  <Form> (2,926)
Hydrochloride

>  <CAS> (2,926)
5505-63-5

>  <URL> (2,926)
https://www.selleckchem.com/products/d-mannosamine-hydrochloride.html

$$$$

csChFnd80/10092410252D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410   10.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,927)
2928

>  <Formula> (2,927)
C16H30O2

>  <MolWeight> (2,927)
254.4082

>  <Cat> (2,927)
S3341

>  <Name> (2,927)
Palmitoleic acid

>  <Synonyms> (2,927)
POA, Palmitoleate

>  <Target> (2,927)
AMPK

>  <Form> (2,927)
Free Base

>  <CAS> (2,927)
373-49-9

>  <URL> (2,927)
https://www.selleckchem.com/products/palmitoleic-acid.html

$$$$

csChFnd80/10092410252D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0706    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,928)
2929

>  <Formula> (2,928)
C24H38O4

>  <MolWeight> (2,928)
390.55612

>  <Cat> (2,928)
S3360

>  <Name> (2,928)
Bis(2-ethylhexyl) phthalate

>  <Synonyms> (2,928)
Dioctyl phthalate, DOP, Diplast O, ESBO-D 82, Ergoplast FDO, Ergoplast

>  <Target> (2,928)
DNA/RNA Synthesis

>  <Form> (2,928)
Phthalate

>  <CAS> (2,928)
117-81-7

>  <URL> (2,928)
https://www.selleckchem.com/products/bis-2-ethylhexyl-phthalate.html

$$$$

csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  3 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 14  1  0  0  0  0
  4 15  1  1  0  0  0
M  END
>  <Mol_ID> (2,929)
2930

>  <Formula> (2,929)
C8H15NO6

>  <MolWeight> (2,929)
221.2078

>  <Cat> (2,929)
S3371

>  <Name> (2,929)
N-Acetyl-D-mannosamine

>  <Synonyms> (2,929)
ManNAc, N-acetyl-beta-mannosamine

>  <Target> (2,929)
others

>  <Form> (2,929)
Free Base

>  <CAS> (2,929)
7772-94-3

>  <URL> (2,929)
https://www.selleckchem.com/products/n-acetyl-d-mannosamine.html

$$$$

csChFnd80/10092410252D

 48 51  0  0  0  0  0  0  0  0999 V2000
   11.6342    4.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6342    5.9363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8453    6.6355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    5.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    4.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    3.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360    5.9327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2443    3.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0645    1.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396    1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2717    3.8397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4893    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6339    5.9379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0033    6.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7033    5.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7665    3.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0956    4.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9185    6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3108    5.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8803    4.5775    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.0574    3.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6650    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2726    4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443    6.9244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    6.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263    5.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987    7.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    8.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    7.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    5.8749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    5.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    7.3005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    8.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    4.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    5.0792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    6.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    3.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6133    9.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   10.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280   10.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    7.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6047    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3923    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3923    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
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  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
  8 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 29 31  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (2,930)
2931

>  <Formula> (2,930)
C24H25N8O10PS4

>  <MolWeight> (2,930)
744.736661

>  <Cat> (2,930)
S4417

>  <Name> (2,930)
Ceftaroline Fosamil

>  <Synonyms> (2,930)
CX-0903, DSP-5990, PPI-0903, TAK-599, Teflaro, Zinforo

>  <Target> (2,930)
anti-infection

>  <Form> (2,930)
Free Base

>  <CAS> (2,930)
400827-46-5

>  <URL> (2,930)
https://www.selleckchem.com/products/ceftaroline-fosamil.html

$$$$

csChFnd80/10092410252D

 62 63  0  0  0  0  0  0  0  0999 V2000
    7.2001    7.5124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1120   16.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.3866   16.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7057   17.2735    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   28.0433   17.4042    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3858    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.3251    8.8298    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6249    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5369   12.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001    8.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8996   17.3124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8001    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6001    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8120   17.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4120   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.5990   17.3124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2628    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0866   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1120   12.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5369   16.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3244   14.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9617   16.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1742   15.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 58 60  2  0  0  0  0
M  END
>  <Mol_ID> (2,931)
2932

>  <Formula> (2,931)
C34H24N6Na4O14S4

>  <MolWeight> (2,931)
960.80524

>  <Cat> (2,931)
S6890

>  <Name> (2,931)
Trypan Blue

>  <Synonyms> (2,931)
Visionblue, Diphenyl Blue, Direct Blue 14

>  <Target> (2,931)
dye

>  <Form> (2,931)
Free Base

>  <CAS> (2,931)
72-57-1

>  <URL> (2,931)
https://www.selleckchem.com/products/trypan-blue.html

$$$$

csChFnd80/10092410252D

 48 46  0  0  0  0  0  0  0  0999 V2000
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  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
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  4 14  2  0  0  0  0
  5 23  2  0  0  0  0
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  6  9  1  0  0  0  0
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  7  8  1  0  0  0  0
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 29 35  1  0  0  0  0
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 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
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 38 44  1  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  2  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <Mol_ID> (2,932)
2933

>  <Formula> (2,932)
C42H80ClNO4

>  <MolWeight> (2,932)
698.5419

>  <Cat> (2,932)
S6908

>  <Name> (2,932)
DOTAP chloride

>  <Synonyms> (2,932)
1,2-Dioleoyl-3-trimethylammonium-propane chloride

>  <Target> (2,932)
others

>  <Form> (2,932)
Chloride

>  <CAS> (2,932)
132172-61-3

>  <URL> (2,932)
https://www.selleckchem.com/products/dotap-chloride.html

$$$$

csChFnd80/10092410252D

 77 82  0  0  0  0  0  0  0  0999 V2000
   14.6227    4.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7698    3.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6227    5.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4948    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3350    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1466    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4103    6.3253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9262    2.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2766    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0891    2.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032    7.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,933)
2934

>  <Formula> (2,933)
C54H69N11O10S2

>  <MolWeight> (2,933)
1096.32336

>  <Cat> (2,933)
S6948

>  <Name> (2,933)
Lanreotide

>  <Synonyms> (2,933)
Laromustine, Angiopeptin, BIM 23014, BIM 23014C, BM 23014, Dermopeptin

>  <Target> (2,933)
GHSR

>  <Form> (2,933)
Free Base

>  <CAS> (2,933)
108736-35-2

>  <URL> (2,933)
https://www.selleckchem.com/products/lanreotide.html

$$$$

csChFnd80/10092410252D

  1  0  0  0  0  0  0  0  0  0999 V2000
  244.4750 -169.8500    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No Structure
M  END
>  <Mol_ID> (2,934)
2935

>  <Formula> (2,934)
R

>  <Cat> (2,934)
S6955

>  <Name> (2,934)
Insulin (human)

>  <Synonyms> (2,934)
Insulin regular

>  <Target> (2,934)
IGF-1R

>  <Form> (2,934)
Free Base

>  <CAS> (2,934)
11061-68-0

>  <URL> (2,934)
https://www.selleckchem.com/products/insulin.html

$$$$

csChFnd80/10092410252D

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    8.9997    3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
 11  5  1  6  0  0  0
 12  6  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,935)
2936

>  <Formula> (2,935)
C6H14O8S2

>  <MolWeight> (2,935)
278.30056

>  <Cat> (2,935)
S6958

>  <Name> (2,935)
Treosulfan

>  <Synonyms> (2,935)
NSC 39069, Treosulphan

>  <Target> (2,935)
DNA alkylator

>  <Form> (2,935)
Free Base

>  <CAS> (2,935)
299-75-2

>  <URL> (2,935)
https://www.selleckchem.com/products/treosulfan.html

$$$$

csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    3.6374    7.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  2  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,936)
2937

>  <Formula> (2,936)
C23H39NO4

>  <MolWeight> (2,936)
393.56006

>  <Cat> (2,936)
S6959

>  <Name> (2,936)
Perhexiline maleate

>  <Synonyms> (2,936)
N/A

>  <Target> (2,936)
CPT

>  <Form> (2,936)
Maleate

>  <CAS> (2,936)
6724-53-4

>  <URL> (2,936)
https://www.selleckchem.com/products/perhexiline-maleate.html

$$$$

csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4249   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,937)
2938

>  <Formula> (2,937)
C17H16N4O4

>  <MolWeight> (2,937)
340.33334

>  <Cat> (2,937)
S9656

>  <Name> (2,937)
Enarodustat (JTZ-951)

>  <Synonyms> (2,937)
N/A

>  <Target> (2,937)
HIF

>  <Form> (2,937)
Free Base

>  <CAS> (2,937)
1262132-81-9

>  <URL> (2,937)
https://www.selleckchem.com/products/enarodustat.html

$$$$

csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   12.7010    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0010    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8336    7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  3  1  6  0  0  0
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  8 13  1  0  0  0  0
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 11 12  1  0  0  0  0
 13 19  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 28  1  0  0  0  0
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 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,938)
2939

>  <Formula> (2,938)
C25H29NO4S

>  <MolWeight> (2,938)
439.56706

>  <Cat> (2,938)
S9674

>  <Name> (2,938)
Saroglitazar

>  <Synonyms> (2,938)
Lipaglyn, ZYH1

>  <Target> (2,938)
PPAR

>  <Form> (2,938)
Free Base

>  <CAS> (2,938)
495399-09-2

>  <URL> (2,938)
https://www.selleckchem.com/products/saroglitazar.html

$$$$

csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    3.7324    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,939)
2940

>  <Formula> (2,939)
C16H16N2O6

>  <MolWeight> (2,939)
332.30804

>  <Cat> (2,939)
S9699

>  <Name> (2,939)
Desidustat

>  <Synonyms> (2,939)
ZYAN1, ZYAN1-1001

>  <Target> (2,939)
HIF

>  <Form> (2,939)
Free Base

>  <CAS> (2,939)
1616690-16-4

>  <URL> (2,939)
https://www.selleckchem.com/products/desidustat.html

$$$$

csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    2.4248    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,940)
2941

>  <Formula> (2,940)
C17H18O2

>  <MolWeight> (2,940)
254.32362

>  <Cat> (2,940)
S9700

>  <Name> (2,940)
Tapinarof

>  <Synonyms> (2,940)
GSK2894512, Benvitimod, WBI 1001, DHPS, DMVT 505

>  <Target> (2,940)
AhR. Apoptosis related

>  <Form> (2,940)
Free Base

>  <CAS> (2,940)
79338-84-4

>  <URL> (2,940)
https://www.selleckchem.com/products/tapinarof.html

$$$$

csChFnd80/10092410252D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,941)
2942

>  <Formula> (2,941)
C22H16F4N6O2

>  <MolWeight> (2,941)
472.3950528

>  <Cat> (2,941)
S9712

>  <Name> (2,941)
Fluzoparib (SHR-3162)

>  <Synonyms> (2,941)
HS10160

>  <Target> (2,941)
PARP

>  <Form> (2,941)
Free Base

>  <CAS> (2,941)
1358715-18-0

>  <URL> (2,941)
https://www.selleckchem.com/products/fluzoparib.html

$$$$

csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,942)
2943

>  <Formula> (2,942)
C18H26ClN3

>  <MolWeight> (2,942)
319.87214

>  <Cat> (2,942)
S6999

>  <Name> (2,942)
Chloroquine

>  <Synonyms> (2,942)
Aralen, CHQ, CQ

>  <Target> (2,942)
Autophagy

>  <Form> (2,942)
Free Base

>  <CAS> (2,942)
54-05-7

>  <URL> (2,942)
http://www.selleckchem.com/products/chloroquine.html

$$$$

csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,943)
2944

>  <Formula> (2,943)
C16H22ClNO2

>  <MolWeight> (2,943)
295.80438

>  <Cat> (2,943)
S5981

>  <Name> (2,943)
S(-)-Propranolol hydrochloride

>  <Synonyms> (2,943)
Hemangeol, Inderal

>  <Target> (2,943)
Adrenergic Receptor

>  <Form> (2,943)
Hydrochloride

>  <CAS> (2,943)
4199-10-4

>  <URL> (2,943)
http://www.selleckchem.com/products/s-propranolol-hydrochloride.html

$$$$

csChFnd80/10092410252D

202204  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,944)
2945

>  <Formula> (2,944)
C131H229N39O31

>  <MolWeight> (2,944)
2846.46266

>  <Cat> (2,944)
S9794

>  <Name> (2,944)
Melittin

>  <Synonyms> (2,944)
MLT, Forapin, Forapine

>  <Target> (2,944)
Phospholipase (e.g. PLA)

>  <Form> (2,944)
Free Base

>  <CAS> (2,944)
20449-79-0

>  <URL> (2,944)
http://www.selleckchem.com/products/melittin.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,945)
2946

>  <Formula> (2,945)
C22H25ClN2O9

>  <MolWeight> (2,945)
496.8949

>  <Cat> (2,945)
S5199

>  <Name> (2,945)
Oxytetracycline hydrochloride

>  <Synonyms> (2,945)
OTC, Oxycycin, Stevacin, Terramycin

>  <Target> (2,945)
Anti-infection

>  <Form> (2,945)
Hydrochloride

>  <CAS> (2,945)
2058-46-0

>  <URL> (2,945)
http://www.selleckchem.com/products/oxytetracycline-hydrochloride.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,946)
2947

>  <Formula> (2,946)
C9H16N5O5P

>  <MolWeight> (2,946)
305.227601

>  <Cat> (2,946)
S4879

>  <Name> (2,946)
Tenofovir hydrate

>  <Synonyms> (2,946)
GS-1278 hydrate

>  <Target> (2,946)
Reverse Transcriptase

>  <Form> (2,946)
Hydrate

>  <CAS> (2,946)
206184-49-8

>  <URL> (2,946)
http://www.selleckchem.com/products/tenofovir-hydrate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (2,947)
2948

>  <Formula> (2,947)
C31H30Cl2FNO3

>  <MolWeight> (2,947)
554.4792032

>  <Cat> (2,947)
S9609

>  <Name> (2,947)
SAR439859

>  <Synonyms> (2,947)
N/A

>  <Target> (2,947)
Estrogen/progestogen Receptor

>  <Form> (2,947)
Free Base

>  <CAS> (2,947)
2114339-57-8

>  <URL> (2,947)
http://www.selleckchem.com/products/sar439859.html

$$$$

csChFnd80/10092410252D

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    6.3602    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1108    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2449    6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1146    1.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
 16  2  1  1  0  0  0
  3 25  2  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  2  0  0  0  0
  6 30  2  0  0  0  0
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  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  1  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 23 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  1  0  0  0
 12 35  1  6  0  0  0
 10 36  1  6  0  0  0
M  END
>  <Mol_ID> (2,948)
2949

>  <Formula> (2,948)
C25H34O8

>  <MolWeight> (2,948)
462.53266

>  <Cat> (2,948)
S5972

>  <Name> (2,948)
Hydrocortisone hemisuccinate

>  <Synonyms> (2,948)
A-hydrocort, Hydrocortisone 21-hemisuccinate

>  <Target> (2,948)
Interleukins

>  <Form> (2,948)
Hemisuccinate

>  <CAS> (2,948)
2203-97-6

>  <URL> (2,948)
http://www.selleckchem.com/products/hydrocortisone-hemisuccinate.html

$$$$

csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,949)
2950

>  <Formula> (2,949)
C16H14O3

>  <MolWeight> (2,949)
254.28056

>  <Cat> (2,949)
S5192

>  <Name> (2,949)
S-(+)-Ketoprofen

>  <Synonyms> (2,949)
Actron, (S)-Ketoprofen, Dexketoprofen

>  <Target> (2,949)
COX

>  <Form> (2,949)
Free Base

>  <CAS> (2,949)
22161-81-5

>  <URL> (2,949)
http://www.selleckchem.com/products/s-ketoprofen.html

$$$$

csChFnd80/10092410252D

 30 25  0  0  0  0  0  0  0  0999 V2000
    2.8000   15.1838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.1838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    4.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    4.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060    4.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413    5.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000   13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3259    2.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3259    3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    6.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5356    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  3  1  1  0  0  0
  3 23  1  0  0  0  0
 18  4  1  6  0  0  0
 24  4  1  1  0  0  0
 20  5  1  1  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
 22  7  1  6  0  0  0
 23  8  1  6  0  0  0
  9 25  2  0  0  0  0
 19 15  1  6  0  0  0
 15 28  1  0  0  0  0
 21 16  1  6  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  1  0  0  0
M  END
>  <Mol_ID> (2,950)
2951

>  <Formula> (2,950)
C14H36Cl2N2O12

>  <MolWeight> (2,950)
495.34784

>  <Cat> (2,950)
S5417

>  <Name> (2,950)
Spectinomycin dihydrochloride pentahydrate

>  <Synonyms> (2,950)
Trobicin, Spectinomycin hydrochloride hydrate

>  <Target> (2,950)
Anti-infection

>  <Form> (2,950)
Dihydrochloride pentahydrate

>  <CAS> (2,950)
22189-32-8

>  <URL> (2,950)
http://www.selleckchem.com/products/spectinomycin-dihydrochloride-pentahydrate.html

$$$$

csChFnd80/10092410252D

 39 44  0  0  0  0  0  0  0  0999 V2000
    3.4240    6.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6364    7.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0032    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    7.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    8.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9809    8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4135   10.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  6  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 25  8  1  6  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 27 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,951)
2952

>  <Formula> (2,951)
C30H32F2N4O3

>  <MolWeight> (2,951)
534.5968864

>  <Cat> (2,951)
S9667

>  <Name> (2,951)
CCS-1477 (CBP-IN-1)

>  <Synonyms> (2,951)
CBP-IN-1, CBP/p300-IN-4

>  <Target> (2,951)
Epigenetic Reader Domain

>  <Form> (2,951)
Free Base

>  <CAS> (2,951)
2222941-37-7

>  <URL> (2,951)
http://www.selleckchem.com/products/ccs-1477-cbp-in-1-.html

$$$$

csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8249   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3916   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 26  1  0  0  0  0
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 10 25  2  0  0  0  0
 10 30  1  0  0  0  0
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 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,952)
2953

>  <Formula> (2,952)
C23H33ClN6O4S

>  <MolWeight> (2,952)
525.06392

>  <Cat> (2,952)
S5957

>  <Name> (2,952)
Vardenafil hydrochloride

>  <Synonyms> (2,952)
BAY38-9456, Levitra, Staxyn

>  <Target> (2,952)
PDE

>  <Form> (2,952)
Hydrochloride

>  <CAS> (2,952)
224785-91-5

>  <URL> (2,952)
http://www.selleckchem.com/products/vardenafil-hydrochloride.html

$$$$

csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
   13.8853    4.0279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7932    3.5166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  1  0  0  0
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  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 13 20  1  0  0  0  0
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 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
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 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,953)
2954

>  <Formula> (2,953)
C22H22F3N

>  <MolWeight> (2,953)
357.4119896

>  <Cat> (2,953)
S5191

>  <Name> (2,953)
Cinacalcet

>  <Synonyms> (2,953)
AMG073, Sensipar, Cin

>  <Target> (2,953)
Calcium Channel

>  <Form> (2,953)
Free Base

>  <CAS> (2,953)
226256-56-0

>  <URL> (2,953)
http://www.selleckchem.com/products/cinacalcet.html

$$$$

csChFnd80/10092410252D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.5652    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,954)
2955

>  <Formula> (2,954)
C13H14ClN3

>  <MolWeight> (2,954)
247.72336

>  <Cat> (2,954)
S5022

>  <Name> (2,954)
Varenicline Hydrochloride

>  <Synonyms> (2,954)
CP 526555 hydrochloride

>  <Target> (2,954)
AChR

>  <Form> (2,954)
Hydrochloride

>  <CAS> (2,954)
230615-23-3

>  <URL> (2,954)
http://www.selleckchem.com/products/varenicline-hydrochloride.html

$$$$

csChFnd80/10092410252D

 36 37  0  0  0  0  0  0  0  0999 V2000
   13.6989    5.2629    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2615    4.6325    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5689    6.5761    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4445    6.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    5.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    6.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4209    5.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9769    4.6914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2704    6.5409    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1273    3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 16  4  1  6  0  0  0
 20  5  1  1  0  0  0
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 18 20  1  0  0  0  0
 19 27  1  6  0  0  0
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 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
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 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
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 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 21 35  1  1  0  0  0
 13 36  1  6  0  0  0
M  END
>  <Mol_ID> (2,955)
2956

>  <Formula> (2,955)
C22H28FNa2O8P

>  <MolWeight> (2,955)
516.4046242

>  <Cat> (2,955)
S5956

>  <Name> (2,955)
Dexamethasone phosphate disodium

>  <Synonyms> (2,955)
DEX, Dexacort, Decadron, Dexair, Hexadrol, Maxidex, Dexamethasone 21-phosphate disodium salt

>  <Target> (2,955)
Glucocorticoid Receptor

>  <Form> (2,955)
Disodium

>  <CAS> (2,955)
2392-39-4

>  <URL> (2,955)
http://www.selleckchem.com/products/dexamethasone-phosphate-disodium.html

$$$$

csChFnd80/10092410252D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   13.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9404   12.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529   13.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529   14.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404   15.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280   14.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  1 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17  2  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,956)
2957

>  <Formula> (2,956)
C29H29ClN6O4

>  <MolWeight> (2,956)
561.03136

>  <Cat> (2,956)
S9786

>  <Name> (2,956)
BDTX-189

>  <Synonyms> (2,956)
N/A

>  <Target> (2,956)
EGFR

>  <Form> (2,956)
Free Base

>  <CAS> (2,956)
2414572-47-5

>  <URL> (2,956)
http://www.selleckchem.com/products/bdtx-189.html

$$$$

csChFnd80/10092410252D

 15 14  0  0  0  0  0  0  0  0999 V2000
    9.6997    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9121    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,957)
2958

>  <Formula> (2,957)
C11H22O4

>  <MolWeight> (2,957)
218.28998

>  <Cat> (2,957)
S3499

>  <Name> (2,957)
Monocaprylin

>  <Synonyms> (2,957)
2,3-dihydroxypropyl octanoate, Monoctanoin, 1-Octanoyl-rac-glycerol

>  <Target> (2,957)
Anti-infection

>  <Form> (2,957)
Free Base

>  <CAS> (2,957)
26402-26-6

>  <URL> (2,957)
http://www.selleckchem.com/products/monocaprylin.html

$$$$

csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0001    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,958)
2959

>  <Formula> (2,958)
C18H28N2O

>  <MolWeight> (2,958)
288.42772

>  <Cat> (2,958)
S5181

>  <Name> (2,958)
Levobupivacaine

>  <Synonyms> (2,958)
Chirocaine, (S)-(-)-Bupivacaine, L-(-)-Bupivacaine

>  <Target> (2,958)
Sodium Channel

>  <Form> (2,958)
Free Base

>  <CAS> (2,958)
27262-47-1

>  <URL> (2,958)
http://www.selleckchem.com/products/levobupivacaine.html

$$$$

csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2126    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747    2.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4918    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1918    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,959)
2960

>  <Formula> (2,959)
C13H10N2O3S

>  <MolWeight> (2,959)
274.2951

>  <Cat> (2,959)
S4419

>  <Name> (2,959)
Ensulizole

>  <Synonyms> (2,959)
PBSA

>  <Target> (2,959)
ROS

>  <Form> (2,959)
Free Base

>  <CAS> (2,959)
27503-81-7

>  <URL> (2,959)
http://www.selleckchem.com/products/ensulizole.html

$$$$

csChFnd80/10092410252D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    4.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    0.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623    5.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1437    0.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    2.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    3.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    5.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2589    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    4.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0736    1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3662    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3465    2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4539    1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,960)
2961

>  <Formula> (2,960)
C19H18FN3O

>  <MolWeight> (2,960)
323.3641232

>  <Cat> (2,960)
S4948

>  <Name> (2,960)
Rucaparib

>  <Synonyms> (2,960)
Rubraca, AG014699, PF01367338

>  <Target> (2,960)
PARP

>  <Form> (2,960)
Free Base

>  <CAS> (2,960)
283173-50-2

>  <URL> (2,960)
http://www.selleckchem.com/products/rucaparib.html

$$$$

csChFnd80/10092410252D

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.3620    3.5275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   11.8268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   14.7003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571    3.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144   11.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    2.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    4.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   10.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   13.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   11.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 44  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 45  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 25  1  0  0  0  0
 13 25  2  0  0  0  0
 13 36  1  0  0  0  0
 14 25  1  0  0  0  0
 14 37  2  0  0  0  0
 15 36  2  0  0  0  0
 15 37  1  0  0  0  0
 16 36  1  0  0  0  0
 16 38  1  0  0  0  0
 17 37  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (2,961)
2962

>  <Formula> (2,961)
C28H37F2N7O6S2

>  <MolWeight> (2,961)
669.7634864

>  <Cat> (2,961)
S4439

>  <Name> (2,961)
Almitrine mesylate

>  <Synonyms> (2,961)
Almitrine bismesylate, Almitrine dimethanesulfonate, Almitrine dimesylate

>  <Target> (2,961)
Potassium Channel

>  <Form> (2,961)
Mesylate

>  <CAS> (2,961)
29608-49-9

>  <URL> (2,961)
http://www.selleckchem.com/products/almitrine-mesylate.html

$$$$

csChFnd80/10092410252D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.3031    3.1644    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5156    3.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    2.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6031    4.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    1.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,962)
2963

>  <Formula> (2,962)
C9H16N3O5P

>  <MolWeight> (2,962)
277.214201

>  <Cat> (2,962)
S4483

>  <Name> (2,962)
Iproniazid phosphate

>  <Synonyms> (2,962)
N/A

>  <Target> (2,962)
MAO

>  <Form> (2,962)
Phosphate

>  <CAS> (2,962)
305-33-9

>  <URL> (2,962)
http://www.selleckchem.com/products/iproniazid-phosphate.html

$$$$

csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.4599    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    4.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7798    2.3751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0848    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    4.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7798    4.6402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    5.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    4.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    4.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    5.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    5.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    8.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    8.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,963)
2964

>  <Formula> (2,963)
C15H23N3O3S

>  <MolWeight> (2,963)
325.42642

>  <Cat> (2,963)
S6584

>  <Name> (2,963)
Amdinocillin

>  <Synonyms> (2,963)
Mecillinam, Coactin, FL 1060

>  <Target> (2,963)
Anti-infection

>  <Form> (2,963)
Free Base

>  <CAS> (2,963)
32887-01-7

>  <URL> (2,963)
http://www.selleckchem.com/products/amdinocillin.html

$$$$

csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,964)
2965

>  <Formula> (2,964)
C6H7N3O

>  <MolWeight> (2,964)
137.13928

>  <Cat> (2,964)
S9783

>  <Name> (2,964)
6-Aminonicotinamide

>  <Synonyms> (2,964)
6AN

>  <Target> (2,964)
Dehydrogenase

>  <Form> (2,964)
Free Base

>  <CAS> (2,964)
329-89-5

>  <URL> (2,964)
http://www.selleckchem.com/products/6-aminonicotinamide.html

$$$$

csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.7496    1.3322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    8.9891    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5667    2.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    0.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    8.9144    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3200    4.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    3.5854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4248    3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    5.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    5.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    6.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    7.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  3  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,965)
2966

>  <Formula> (2,965)
C19H13NaO5S

>  <MolWeight> (2,965)
376.35829

>  <Cat> (2,965)
S4418

>  <Name> (2,965)
Phenol Red sodium salt

>  <Synonyms> (2,965)
Phenolsulfonephthalein sodium salt

>  <Target> (2,965)
Dyes

>  <Form> (2,965)
Sodium salt

>  <CAS> (2,965)
34487-61-1

>  <URL> (2,965)
http://www.selleckchem.com/products/phenol-red-sodium-salt.html

$$$$

csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1248    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  2  0  0  0  0
  3 25  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,966)
2967

>  <Formula> (2,966)
C20H29N5O3

>  <MolWeight> (2,966)
387.47596

>  <Cat> (2,966)
S5965

>  <Name> (2,966)
Urapidil

>  <Synonyms> (2,966)
N/A

>  <Target> (2,966)
Adrenergic Receptor

>  <Form> (2,966)
Free Base

>  <CAS> (2,966)
34661-75-1

>  <URL> (2,966)
http://www.selleckchem.com/products/urapidil.html

$$$$

csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,967)
2968

>  <Formula> (2,967)
C5H11NO2S

>  <MolWeight> (2,967)
149.21134

>  <Cat> (2,967)
S4494

>  <Name> (2,967)
Methionine

>  <Synonyms> (2,967)
MRX-1024, D-Methionine

>  <Target> (2,967)
GABA Receptor

>  <Form> (2,967)
Free Base

>  <CAS> (2,967)
348-67-4

>  <URL> (2,967)
http://www.selleckchem.com/products/methionine.html

$$$$

csChFnd80/10092410252D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.4151    9.1880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   13.4703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876    9.2365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.0365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   14.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6927    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   12.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876   14.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   10.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   10.6365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    8.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379    6.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5634    9.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   11.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8430    1.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0554    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.4180    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4803    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9932    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 38  1  0  0  0  0
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  5 19  1  0  0  0  0
 27  6  1  6  0  0  0
 28  7  1  6  0  0  0
 30  8  1  6  0  0  0
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 10 32  2  0  0  0  0
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 13 39  2  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
 15 34  1  0  0  0  0
 15 37  1  0  0  0  0
 16 33  1  0  0  0  0
 16 40  1  0  0  0  0
 17 37  1  0  0  0  0
 17 42  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 36  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  2  0  0  0  0
 35 39  1  0  0  0  0
 37 38  2  0  0  0  0
 38 41  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,968)
2969

>  <Formula> (2,968)
C25H29ClF3N5O9

>  <MolWeight> (2,968)
635.9740696

>  <Cat> (2,968)
S4488

>  <Name> (2,968)
Delafloxacin Meglumine

>  <Synonyms> (2,968)
ABT-492, RX-3341, WQ-3034, Baxdela

>  <Target> (2,968)
Anti-infection

>  <Form> (2,968)
Free Base

>  <CAS> (2,968)
352458-37-8

>  <URL> (2,968)
http://www.selleckchem.com/products/delafloxacin-meglumine.html

$$$$

csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4445    7.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    8.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    4.2920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    3.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    4.2920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    6.1185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3378    6.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    3.5825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1253    5.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    7.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0088    6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    4.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2152    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869    6.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    4.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  6  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  1  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  6  0  0  0
  5 27  1  6  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,969)
2970

>  <Formula> (2,969)
C22H30O3

>  <MolWeight> (2,969)
342.4718

>  <Cat> (2,969)
S5738

>  <Name> (2,969)
Megestrol

>  <Synonyms> (2,969)
Megace

>  <Target> (2,969)
Estrogen/progestogen Receptor

>  <Form> (2,969)
Free Base

>  <CAS> (2,969)
3562-63-8

>  <URL> (2,969)
http://www.selleckchem.com/products/megestrol.html

$$$$

csChFnd80/10092410252D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6361    2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    4.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0589    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    2.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,970)
2971

>  <Formula> (2,970)
C13H10O3

>  <MolWeight> (2,970)
214.2167

>  <Cat> (2,970)
S3597

>  <Name> (2,970)
3-Phenoxybenzoic acid

>  <Synonyms> (2,970)
3-PBA, m-phenoxybenzoic acid

>  <Target> (2,970)
Others

>  <Form> (2,970)
Free Base

>  <CAS> (2,970)
3739-38-6

>  <URL> (2,970)
http://www.selleckchem.com/products/3-phenoxybenzoic-acid.html

$$$$

csChFnd80/10092410252D

 41 42  0  0  0  0  0  0  0  0999 V2000
   10.5839    7.6500    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8953    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7964    6.9499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   10.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7964    5.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.2220    2.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3861    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3863   10.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2220    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4348    3.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7907   10.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4939    8.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
  1 12  1  6  0  0  0
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 17  2  1  0  0  0  0
  2 19  1  0  0  0  0
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 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,971)
2972

>  <Formula> (2,971)
C25H33N6O9P

>  <MolWeight> (2,971)
592.538081

>  <Cat> (2,971)
S4428

>  <Name> (2,971)
Tenofovir alafenamide fumarate

>  <Synonyms> (2,971)
TAF fumarate, GS-7340 fumarate

>  <Target> (2,971)
Reverse Transcriptase

>  <Form> (2,971)
Fumarate

>  <CAS> (2,971)
379270-38-9

>  <URL> (2,971)
http://www.selleckchem.com/products/tenofovir-alafenamide-fumarate.html

$$$$

csChFnd80/10092410252D

 33 30  0  0  0  0  0  0  0  0999 V2000
    7.1141    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    8.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    7.5126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    6.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6892    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017    5.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4767    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6892    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6288    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2662    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
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  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 28  1  0  0  0  0
 20 28  2  0  0  0  0
 21 31  1  0  0  0  0
 22 33  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,972)
2973

>  <Formula> (2,972)
C20H32N2O11

>  <MolWeight> (2,972)
476.47488

>  <Cat> (2,972)
S5954

>  <Name> (2,972)
L-(-)-¦Á-Methyldopa hydrate

>  <Synonyms> (2,972)
Methyldopa hydrate, MK-351 hydrate

>  <Target> (2,972)
Adrenergic Receptor

>  <Form> (2,972)
Hydrate

>  <CAS> (2,972)
41372-08-1

>  <URL> (2,972)
http://www.selleckchem.com/products/l-a-methyldopa-hydrate.html

$$$$

csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    6.3786    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3450    1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    9.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    9.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
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  2 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,973)
2974

>  <Formula> (2,973)
C12H10ClN2NaO5S

>  <MolWeight> (2,973)
352.72597

>  <Cat> (2,973)
S5194

>  <Name> (2,973)
Furosemide sodium

>  <Synonyms> (2,973)
Lasix, Frusemide Sodium

>  <Target> (2,973)
NKCC

>  <Form> (2,973)
Sodium

>  <CAS> (2,973)
41733-55-5

>  <URL> (2,973)
http://www.selleckchem.com/products/furosemide-sodium.html

$$$$

csChFnd80/10092410252D

 45 47  0  0  0  0  0  0  0  0999 V2000
   22.7351    1.9007    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   19.6374    3.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2673    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6239    2.8719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.6374    1.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6105    3.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6105    1.8854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.3337    4.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9633    4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5268    2.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0296    5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6594    5.0840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0387    6.6640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4215    6.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3554    5.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7256    6.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    7.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1621    7.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    2.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    4.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4655    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    5.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  2  4  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  1  0  0  0
 24 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  1  0  0  0
 28 37  2  0  0  0  0
 32 38  1  6  0  0  0
 19 39  1  6  0  0  0
 13 40  1  6  0  0  0
 17 41  1  1  0  0  0
 12 28  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
  3  8  1  0  0  0  0
 34 42  1  6  0  0  0
 20 43  1  1  0  0  0
 21 44  1  6  0  0  0
 24 45  1  6  0  0  0
M  END
>  <Mol_ID> (2,974)
2975

>  <Formula> (2,974)
C28H47N2NaO8S

>  <MolWeight> (2,974)
594.73615

>  <Cat> (2,974)
S6463

>  <Name> (2,974)
Sodium tauroglycocholate

>  <Synonyms> (2,974)
STGC, Tauroglycocholic acid sodium salt

>  <Target> (2,974)
Others

>  <Form> (2,974)
Sodium

>  <CAS> (2,974)
41945-48-6

>  <URL> (2,974)
http://www.selleckchem.com/products/sodium-tauroglycocholate.html

$$$$

csChFnd80/10092410252D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    4.5249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    2.8001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    5.2249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    3.5001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    5.9249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873    4.2001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873    6.6249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    6.8126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    4.9001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    7.3250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,975)
2976

>  <Formula> (2,975)
C8BrF17

>  <MolWeight> (2,975)
498.9624544

>  <Cat> (2,975)
S3501

>  <Name> (2,975)
Perflubron

>  <Synonyms> (2,975)
1-Bromoperfluorooctane, Perfluorooctyl bromide, Oxygent, PFOB

>  <Target> (2,975)
Immunology & Inflammation related

>  <Form> (2,975)
Free Base

>  <CAS> (2,975)
423-55-2

>  <URL> (2,975)
http://www.selleckchem.com/products/perflubron.html

$$$$

csChFnd80/10092410252D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0500    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0500    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8443    2.1092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3708    2.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708    4.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8443    4.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    2.8207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8443    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016    3.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764    5.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200    5.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.1092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6427    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    5.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368    6.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    1.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    3.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    1.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,976)
2977

>  <Formula> (2,976)
C21H32O

>  <MolWeight> (2,976)
300.47818

>  <Cat> (2,976)
S5219

>  <Name> (2,976)
Allylestrenol

>  <Synonyms> (2,976)
N/A

>  <Target> (2,976)
Estrogen/progestogen Receptor

>  <Form> (2,976)
Free Base

>  <CAS> (2,976)
432-60-0

>  <URL> (2,976)
http://www.selleckchem.com/products/allylestrenol.html

$$$$

csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2126    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8500    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2748    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,977)
2978

>  <Formula> (2,977)
C7H15NO3

>  <MolWeight> (2,977)
161.1989

>  <Cat> (2,977)
S5937

>  <Name> (2,977)
DL-Carnitine

>  <Synonyms> (2,977)
(¡À)-Carnitin

>  <Target> (2,977)
Others

>  <Form> (2,977)
Free Base

>  <CAS> (2,977)
461-06-3, 406-76-8

>  <URL> (2,977)
http://www.selleckchem.com/products/dl-carnitine.html

$$$$

csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.1792   14.5497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    1.2984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    7.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    8.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    6.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4793    1.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793    9.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793   12.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    3.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793    4.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3793    2.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9793    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793    7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1794    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    8.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   10.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   10.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   12.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   13.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   13.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 31  2  0  0  0  0
 14  7  1  1  0  0  0
  7 21  1  0  0  0  0
 15  8  1  1  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 32  1  0  0  0  0
 11 23  2  0  0  0  0
 11 26  1  0  0  0  0
 12 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 33  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 18 19  1  0  0  0  0
 21 23  1  0  0  0  0
 22 31  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
>  <Mol_ID> (2,978)
2979

>  <Formula> (2,978)
C24H30ClN7O4S

>  <MolWeight> (2,978)
548.0575

>  <Cat> (2,978)
S4429

>  <Name> (2,978)
Edoxaban

>  <Synonyms> (2,978)
DU-176b, Savaysa

>  <Target> (2,978)
Factor Xa

>  <Form> (2,978)
Free Base

>  <CAS> (2,978)
480449-70-5

>  <URL> (2,978)
http://www.selleckchem.com/products/edoxaban.html

$$$$

csChFnd80/10092410252D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2750    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    2.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    2.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,979)
2980

>  <Formula> (2,979)
C10H12ClNO

>  <MolWeight> (2,979)
197.66138

>  <Cat> (2,979)
S5888

>  <Name> (2,979)
Beclamide

>  <Synonyms> (2,979)
N-Benzyl-3-chloropropionamide, beta-chlorpropionamide

>  <Target> (2,979)
Others

>  <Form> (2,979)
Free Base

>  <CAS> (2,979)
501-68-8

>  <URL> (2,979)
http://www.selleckchem.com/products/beclamide.html

$$$$

csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,980)
2981

>  <Formula> (2,980)
C8H8Cl2N4

>  <MolWeight> (2,980)
231.08192

>  <Cat> (2,980)
S4481

>  <Name> (2,980)
Guanabenz

>  <Synonyms> (2,980)
GBZ, GA, Wytensin, Wy-8678

>  <Target> (2,980)
Adrenergic Receptor

>  <Form> (2,980)
Free Base

>  <CAS> (2,980)
5051-62-7

>  <URL> (2,980)
http://www.selleckchem.com/products/guanabenz.html

$$$$

csChFnd80/10092410252D

 38 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,981)
2982

>  <Formula> (2,981)
C28H35FO7

>  <MolWeight> (2,981)
502.5717032

>  <Cat> (2,981)
S5671

>  <Name> (2,981)
Amcinonide

>  <Synonyms> (2,981)
Cyclocort, CL-34699

>  <Target> (2,981)
NOS

>  <Form> (2,981)
Free Base

>  <CAS> (2,981)
51022-69-6

>  <URL> (2,981)
http://www.selleckchem.com/products/amcinonide.html

$$$$

csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,982)
2983

>  <Formula> (2,982)
C17H23NO3

>  <MolWeight> (2,982)
289.36942

>  <Cat> (2,982)
S4713

>  <Name> (2,982)
Atropine

>  <Synonyms> (2,982)
N/A

>  <Target> (2,982)
AChR

>  <Form> (2,982)
Free Base

>  <CAS> (2,982)
51-55-8

>  <URL> (2,982)
http://www.selleckchem.com/products/atropine.html

$$$$

csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,983)
2984

>  <Formula> (2,983)
C22H28O3

>  <MolWeight> (2,983)
340.45592

>  <Cat> (2,983)
S5785

>  <Name> (2,983)
Norethindrone acetate

>  <Synonyms> (2,983)
19-Norethindrone acetate, NA

>  <Target> (2,983)
Estrogen/progestogen Receptor

>  <Form> (2,983)
Free Base

>  <CAS> (2,983)
51-98-9

>  <URL> (2,983)
http://www.selleckchem.com/products/norethindrone-acetate.html

$$$$

csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  1  0  0  0
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M  END
>  <Mol_ID> (2,984)
2985

>  <Formula> (2,984)
C6H12O7

>  <MolWeight> (2,984)
196.15528

>  <Cat> (2,984)
S3595

>  <Name> (2,984)
D-Gluconic acid

>  <Synonyms> (2,984)
N/A

>  <Target> (2,984)
Fungal

>  <Form> (2,984)
Free Base

>  <CAS> (2,984)
526-95-4

>  <URL> (2,984)
http://www.selleckchem.com/products/d-gluconic-acid.html

$$$$

csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,985)
2986

>  <Formula> (2,985)
C12H17N5O4S

>  <MolWeight> (2,985)
327.35948

>  <Cat> (2,985)
S5955

>  <Name> (2,985)
Thiamine nitrate

>  <Synonyms> (2,985)
Vitamin B1 nitrate

>  <Target> (2,985)
Vitamin

>  <Form> (2,985)
Nitrate

>  <CAS> (2,985)
532-43-4

>  <URL> (2,985)
http://www.selleckchem.com/products/thiamine-nitrate.html

$$$$

csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.8092    7.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    6.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    8.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    7.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8430    5.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    5.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    4.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3379    3.5969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1254    4.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    6.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3379    6.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    5.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    3.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    3.5873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8402    2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090    6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6990    6.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8330    7.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1146    2.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  2  1  1  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  6  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
  8 33  1  6  0  0  0
M  END
>  <Mol_ID> (2,986)
2987

>  <Formula> (2,986)
C24H32O6

>  <MolWeight> (2,986)
416.50728

>  <Cat> (2,986)
S5973

>  <Name> (2,986)
Methylprednisolone Acetate

>  <Synonyms> (2,986)
NSC-19987 acetate, Medrol acetate

>  <Target> (2,986)
Glucocorticoid Receptor

>  <Form> (2,986)
Free Base

>  <CAS> (2,986)
53-36-1

>  <URL> (2,986)
http://www.selleckchem.com/products/methylprednisolone-acetate.html

$$$$

csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4873    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,987)
2988

>  <Formula> (2,987)
C21H27NO3

>  <MolWeight> (2,987)
341.44398

>  <Cat> (2,987)
S5789

>  <Name> (2,987)
Propafenone

>  <Synonyms> (2,987)
SA-79

>  <Target> (2,987)
Sodium Channel

>  <Form> (2,987)
Free Base

>  <CAS> (2,987)
54063-53-5

>  <URL> (2,987)
http://www.selleckchem.com/products/propafenone.html

$$$$

csChFnd80/10092410252D

 22 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    6.5462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,988)
2989

>  <Formula> (2,988)
C14H25Cl2N3O3

>  <MolWeight> (2,988)
354.2726

>  <Cat> (2,988)
S5949

>  <Name> (2,988)
Metoclopramide hydrochloride hydrate

>  <Synonyms> (2,988)
Clorpa, Gimoti, Maxolon, Reglan

>  <Target> (2,988)
Dopamine Receptor

>  <Form> (2,988)
Hydrochloride hydrate

>  <CAS> (2,988)
54143-57-6

>  <URL> (2,988)
http://www.selleckchem.com/products/metoclopramide-hydrochloride-hydrate.html

$$$$

csChFnd80/10092410252D

 40 42  0  0  0  0  0  0  0  0999 V2000
   10.1311    6.2801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    3.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6270    1.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9330    2.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    4.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    6.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9209    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    5.8475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9540    5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1311    4.0149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3879    5.8533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3879    4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0866    5.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0866    4.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    7.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    7.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    8.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9209    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1334   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1334   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 31  1  0  0  0  0
  6 34  1  0  0  0  0
  7 34  2  0  0  0  0
 12  8  1  1  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
 15  9  1  1  0  0  0
  9 20  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,989)
2990

>  <Formula> (2,989)
C29H38N4O6S

>  <MolWeight> (2,989)
570.70022

>  <Cat> (2,989)
S4979

>  <Name> (2,989)
Procaine penicillin G

>  <Synonyms> (2,989)
PGP, Penicillin G Procaine, Bicillin C-R

>  <Target> (2,989)
Anti-infection

>  <Form> (2,989)
Free Base

>  <CAS> (2,989)
54-35-3

>  <URL> (2,989)
http://www.selleckchem.com/products/procaine-penicillin-g.html

$$$$

csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1526    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    3.4266    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4717    5.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    2.1168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    3.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4717    4.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7071    3.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,990)
2991

>  <Formula> (2,990)
C10H16Br2N2O2

>  <MolWeight> (2,990)
356.05424

>  <Cat> (2,990)
S4447

>  <Name> (2,990)
Pipobroman

>  <Synonyms> (2,990)
PB, Vercyte

>  <Target> (2,990)
DNA alkylator

>  <Form> (2,990)
Free Base

>  <CAS> (2,990)
54-91-1

>  <URL> (2,990)
http://www.selleckchem.com/products/pipobroman.html

$$$$

csChFnd80/10092410252D

 10  8  0  0  0  0  0  0  0  0999 V2000
    6.3090    2.4517    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.4250    2.4250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6374    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,991)
2992

>  <Formula> (2,991)
C8H20ClN

>  <MolWeight> (2,991)
165.7041

>  <Cat> (2,991)
S4489

>  <Name> (2,991)
Tetraethylammonium chloride

>  <Synonyms> (2,991)
TEA chloride

>  <Target> (2,991)
Potassium Channel

>  <Form> (2,991)
Free Base

>  <CAS> (2,991)
56-34-8

>  <URL> (2,991)
http://www.selleckchem.com/products/tetraethylammonium-chloride.html

$$$$

csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0830    8.1731    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.4950    8.4225    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.9071    8.6719    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    5.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    6.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712    8.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490    7.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650    7.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2621    9.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7730    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6276    9.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9234    7.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0411    9.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7280    7.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0861    9.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    3.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    1.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    6.4053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    7.5393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1977    5.2661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5370    7.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6710    7.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
 22  5  1  6  0  0  0
 23  6  1  6  0  0  0
  7 26  1  0  0  0  0
 24 17  1  1  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,992)
2993

>  <Formula> (2,992)
C10H16N5O13P3

>  <MolWeight> (2,992)
507.181023

>  <Cat> (2,992)
S5260

>  <Name> (2,992)
ATP

>  <Synonyms> (2,992)
Adenosine-Triphosphate, Adenosine 5'-triphosphate

>  <Target> (2,992)
Immunology & Inflammation related

>  <Form> (2,992)
Free Base

>  <CAS> (2,992)
56-65-5

>  <URL> (2,992)
http://www.selleckchem.com/products/atp.html

$$$$

csChFnd80/10092410252D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    3.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4399    6.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8702    7.6924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    5.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    3.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    5.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    6.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6496    5.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    7.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8647    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6604    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2247    5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    4.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2194    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0151    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  2  0  0  0  0
  8 25  1  0  0  0  0
  8 30  1  0  0  0  0
  9 30  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,993)
2994

>  <Formula> (2,993)
C24H29N7O2

>  <MolWeight> (2,993)
447.53276

>  <Cat> (2,993)
S4482

>  <Name> (2,993)
Palbociclib

>  <Synonyms> (2,993)
Ibrance, PD 0332991

>  <Target> (2,993)
CDK

>  <Form> (2,993)
Free Base

>  <CAS> (2,993)
571190-30-2

>  <URL> (2,993)
http://www.selleckchem.com/products/palbociclib.html

$$$$

csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6623    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    7.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    9.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342    6.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    8.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4949    6.9314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3623    7.7543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2295    6.9314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3937    5.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    7.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  1  6  0  0  0
 16  2  1  6  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
 19  8  1  6  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  1  0  0  0
M  END
>  <Mol_ID> (2,994)
2995

>  <Formula> (2,994)
C12H22O11

>  <MolWeight> (2,994)
342.29648

>  <Cat> (2,994)
S3598

>  <Name> (2,994)
Sucrose

>  <Synonyms> (2,994)
D-(+)-Saccharose

>  <Target> (2,994)
Others

>  <Form> (2,994)
Free Base

>  <CAS> (2,994)
57-50-1

>  <URL> (2,994)
http://www.selleckchem.com/products/sucrose.html

$$$$

csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9320    1.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    1.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1890    1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3661    2.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9661    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5204    3.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (2,995)
2996

>  <Formula> (2,995)
C12H18N6O3

>  <MolWeight> (2,995)
294.30972

>  <Cat> (2,995)
S9631

>  <Name> (2,995)
Puromycin aminonucleoside

>  <Synonyms> (2,995)
NSC 3056, PAN, Stylomycin aminonucleoside, ARDMA, SAN

>  <Target> (2,995)
DPP-2

>  <Form> (2,995)
Free Base

>  <CAS> (2,995)
58-60-6

>  <URL> (2,995)
http://www.selleckchem.com/products/puromycin-aminonucleoside.html

$$$$

csChFnd80/10092410252D

 23 22  0  0  0  0  0  0  0  0999 V2000
   10.0192    2.9731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    2.2398    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8310    1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2274    2.2755    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7146    4.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194    1.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7560    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    5.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    4.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    2.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    3.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    5.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109    3.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    3.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    5.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    4.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  3 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,996)
2997

>  <Formula> (2,996)
C13H18N3NaO5S

>  <MolWeight> (2,996)
351.35389

>  <Cat> (2,996)
S4435

>  <Name> (2,996)
Metamizole sodium hydrate

>  <Synonyms> (2,996)
Dipyrone sodium hydrate

>  <Target> (2,996)
COX

>  <Form> (2,996)
Sodium hydrate

>  <CAS> (2,996)
5907-38-0

>  <URL> (2,996)
http://www.selleckchem.com/products/metamizole-sodium-hydrate.html

$$$$

csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.3257    4.7076    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.4326    6.3544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    9.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5574    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,997)
2998

>  <Formula> (2,997)
C12H17ClN4OS

>  <MolWeight> (2,997)
300.80758

>  <Cat> (2,997)
S4486

>  <Name> (2,997)
Thiamine monochloride

>  <Synonyms> (2,997)
Vitamin B1

>  <Target> (2,997)
Vitamin

>  <Form> (2,997)
Monochloride

>  <CAS> (2,997)
59-43-8

>  <URL> (2,997)
http://www.selleckchem.com/products/thiamine-monochloride.html

$$$$

csChFnd80/10092410252D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,998)
2999

>  <Formula> (2,998)
C3H8OS2

>  <MolWeight> (2,998)
124.22502

>  <Cat> (2,998)
S4446

>  <Name> (2,998)
Dimercaprol

>  <Synonyms> (2,998)
Bal, 2,3-Dimercapto-1-propanol, Dithioglycerol

>  <Target> (2,998)
Anti-infection

>  <Form> (2,998)
Free Base

>  <CAS> (2,998)
59-52-9

>  <URL> (2,998)
http://www.selleckchem.com/products/dimercaprol.html

$$$$

csChFnd80/10092410252D

 24 22  0  0  0  0  0  0  0  0999 V2000
    2.3575    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.9640    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 17  1  0  0  0  0
  3 20  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,999)
3000

>  <Formula> (2,999)
C21H40ClNO

>  <MolWeight> (2,999)
358.0014

>  <Cat> (2,999)
S4491

>  <Name> (2,999)
Cetylpyridinium chloride monohydrate

>  <Synonyms> (2,999)
CPC monohydrate, Hexadecylpyridinium chloride monohydrate

>  <Target> (2,999)
Anti-infection

>  <Form> (2,999)
Monohydrate

>  <CAS> (2,999)
6004-24-6

>  <URL> (2,999)
http://www.selleckchem.com/products/cetylpyridinium-chloride-monohydrate.html

$$$$

csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.9392    5.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    1.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    2.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    6.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    6.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3586    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1462    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    4.2447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6102    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3586    4.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1823    2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  2  1  1  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  2  0  0  0  0
 15  9  1  6  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,000)
3001

>  <Formula> (3,000)
C22H24N2O8

>  <MolWeight> (3,000)
444.43456

>  <Cat> (3,000)
S4490

>  <Name> (3,000)
Tetracycline

>  <Synonyms> (3,000)
TC

>  <Target> (3,000)
Anti-infection

>  <Form> (3,000)
Free Base

>  <CAS> (3,000)
60-54-8

>  <URL> (3,000)
http://www.selleckchem.com/products/tetracycline.html

$$$$

csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    6.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    4.9481    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7322    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,001)
3002

>  <Formula> (3,001)
C17H20N2S

>  <MolWeight> (3,001)
284.4191

>  <Cat> (3,001)
S5196

>  <Name> (3,001)
Promethazine

>  <Synonyms> (3,001)
N/A

>  <Target> (3,001)
Histamine Receptor

>  <Form> (3,001)
Free Base

>  <CAS> (3,001)
60-87-7

>  <URL> (3,001)
http://www.selleckchem.com/products/promethazine.html

$$$$

csChFnd80/10092410252D

 27 28  0  0  0  0  0  0  0  0999 V2000
   11.4547    2.4464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    1.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    6.6504    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1572    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502    7.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3696    4.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7220    4.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952    6.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6691    9.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    5.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    8.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    4.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8107    7.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8831    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524    3.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  2  1  6  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
  8 27  1  1  0  0  0
M  END
>  <Mol_ID> (3,002)
3003

>  <Formula> (3,002)
C20H27ClN2O3

>  <MolWeight> (3,002)
378.89298

>  <Cat> (3,002)
S4681

>  <Name> (3,002)
Quinidine hydrochloride monohydrate

>  <Synonyms> (3,002)
N/A

>  <Target> (3,002)
Potassium Channel

>  <Form> (3,002)
Hydrochloride monohydrate

>  <CAS> (3,002)
6151-40-2

>  <URL> (3,002)
http://www.selleckchem.com/products/quinidine-hydrochloride-monohydrate.html

$$$$

csChFnd80/10092410252D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.7497    4.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,003)
3004

>  <Formula> (3,003)
C14H12N2

>  <MolWeight> (3,003)
208.25848

>  <Cat> (3,003)
S3589

>  <Name> (3,003)
Bendazol

>  <Synonyms> (3,003)
2-Benzylbenzimidazole, Dibazol, Dibazole, Bendazole, Tromasedan

>  <Target> (3,003)
NOS

>  <Form> (3,003)
Free Base

>  <CAS> (3,003)
621-72-7

>  <URL> (3,003)
http://www.selleckchem.com/products/bendazol.html

$$$$

csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.8510    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    1.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    8.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    5.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8839    1.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    4.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058    4.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    4.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    6.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058    1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    6.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742    3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    8.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    8.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    8.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    6.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720    9.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  5 19  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 23  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,004)
3005

>  <Formula> (3,004)
C21H17ClN2O3

>  <MolWeight> (3,004)
380.82428

>  <Cat> (3,004)
S3577

>  <Name> (3,004)
Rhodamine 123

>  <Synonyms> (3,004)
RH-123, R-22420

>  <Target> (3,004)
ATPase

>  <Form> (3,004)
Free Base

>  <CAS> (3,004)
62669-70-9

>  <URL> (3,004)
http://www.selleckchem.com/products/rhodamine-123.html

$$$$

csChFnd80/10092410252D

 30 25  0  0  0  0  0  0  0  0999 V2000
   10.9612    1.4064    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5349    5.6091    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   15.8107    4.2056    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9612    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    2.1048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6865    0.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8147    1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935   10.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935   10.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    3.5033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    2.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3199    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5349    4.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3847    4.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6005    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6069    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  1  0  0  0  0
  8 24  2  0  0  0  0
  9 30  1  0  0  0  0
 17 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (3,005)
3006

>  <Formula> (3,005)
C15H20I4NNaO9

>  <MolWeight> (3,005)
888.92825

>  <Cat> (3,005)
S5193

>  <Name> (3,005)
L-Thyroxine sodium salt pentahydrate

>  <Synonyms> (3,005)
Sodium Levothyroxine pentahydrate, L-T4 sodium pentahydrate

>  <Target> (3,005)
THR

>  <Form> (3,005)
Sodium salt pentahydrate

>  <CAS> (3,005)
 6106-07-6

>  <URL> (3,005)
http://www.selleckchem.com/products/l-thyroxine-sodium-salt-pentahydrate.html

$$$$

csChFnd80/10092410252D

 18 12  0  0  0  0  0  0  0  0999 V2000
    8.2011    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4088    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2011    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2011    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861    3.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4088    3.5051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7670    2.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557    0.7019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6277    2.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    0.7019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5087    3.5854    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4588    0.7504    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1338    0.7504    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,006)
3007

>  <Formula> (3,006)
C6H9Na3O9

>  <MolWeight> (3,006)
294.09957

>  <Cat> (3,006)
S6446

>  <Name> (3,006)
Sodium citrate dihydrate

>  <Synonyms> (3,006)
Trisodium citrate dihydrate, Citric acid trisodium salt dihydrate

>  <Target> (3,006)
Others

>  <Form> (3,006)
Dihydrate

>  <CAS> (3,006)
6132-04-3

>  <URL> (3,006)
http://www.selleckchem.com/products/sodium-citrate-dihydrate.html

$$$$

csChFnd80/10092410252D

 44 49  0  0  0  0  0  0  0  0999 V2000
   15.9085    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0883    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0717    5.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0883    0.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3174    2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5785    7.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0353    3.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    1.7793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1513    5.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9328    2.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    2.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    2.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    2.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0032    4.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9476    5.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8792    6.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4145    4.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5453    3.4411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6408    4.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626    5.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    5.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1348    3.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4310    6.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7609    4.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5587    2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8863    6.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9175    3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8191    6.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4834    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512    4.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7457    1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8553    1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4342    6.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  0  0  0  0
  2 39  1  0  0  0  0
  3 35  1  0  0  0  0
  3 37  1  0  0  0  0
  4 22  2  0  0  0  0
 27  5  1  1  0  0  0
  6 32  2  0  0  0  0
  7 37  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 32  1  0  0  0  0
 11 28  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 30  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 26 31  1  0  0  0  0
 27 34  1  6  0  0  0
 27 37  1  0  0  0  0
 29 32  1  0  0  0  0
 29 35  1  0  0  0  0
 30 33  1  0  0  0  0
 30 38  1  0  0  0  0
 33 36  2  0  0  0  0
 33 40  1  0  0  0  0
 34 43  1  0  0  0  0
 36 41  1  0  0  0  0
 38 44  1  0  0  0  0
 39 40  2  0  0  0  0
 39 42  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (3,007)
3008

>  <Formula> (3,007)
C33H39ClN4O6

>  <MolWeight> (3,007)
623.13896

>  <Cat> (3,007)
S5026

>  <Name> (3,007)
Irinotecan hydrochloride

>  <Synonyms> (3,007)
Camptosar, Onivyde

>  <Target> (3,007)
Topoisomerase

>  <Form> (3,007)
Hydrochloride

>  <CAS> (3,007)
100286-90-6

>  <URL> (3,007)
http://www.selleckchem.com/products/irinotecan-hydrochloride.html

$$$$

csChFnd80/10092410252D

 26 25  0  0  0  0  0  0  0  0999 V2000
    3.8553    7.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    7.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 19  2  0  0  0  0
  9 23  1  0  0  0  0
 10 20  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  2  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,008)
3009

>  <Formula> (3,008)
C16H22Cl2N2O4S2

>  <MolWeight> (3,008)
441.39288

>  <Cat> (3,008)
S4730

>  <Name> (3,008)
Pyrithioxin Dihydrochloride

>  <Synonyms> (3,008)
Bonifen Dihydrochloride, Encefabol Dihydrochloride, Pyritinol Dihydrochloride, Vitamin B6 disulfide D

>  <Target> (3,008)
Others

>  <Form> (3,008)
Dihydrochloride

>  <CAS> (3,008)
10049-83-9

>  <URL> (3,008)
http://www.selleckchem.com/products/pyrithioxin-dihydrochloride.html

$$$$

csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8523    2.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,009)
3010

>  <Formula> (3,009)
C8H9NO

>  <MolWeight> (3,009)
135.16316

>  <Cat> (3,009)
S4440

>  <Name> (3,009)
2-Phenylacetamide

>  <Synonyms> (3,009)
N/A

>  <Target> (3,009)
Estrogen/progestogen Receptor

>  <Form> (3,009)
Free Base

>  <CAS> (3,009)
103-81-1

>  <URL> (3,009)
http://www.selleckchem.com/products/2-phenylacetamide.html

$$$$

csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.2779    3.9928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.0928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8458    3.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245   10.1421    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.8899    7.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.8928    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4903    8.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6080    5.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    1.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    6.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8899    3.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8657    1.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0882    4.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3694    5.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    4.6928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9019    4.6871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9019    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2429    4.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2309    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5838    3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6701    2.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4861    4.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    4.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  5 19  2  0  0  0  0
  6 24  1  0  0  0  0
  7 24  2  0  0  0  0
  8 25  2  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  1  0  0  0  0
 11 34  1  0  0  0  0
 17 12  1  1  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 18 13  1  1  0  0  0
 13 25  1  0  0  0  0
 14 26  2  0  0  0  0
 15 27  1  0  0  0  0
 15 31  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <Mol_ID> (3,010)
3011

>  <Formula> (3,010)
C19H16N5NaO7S3

>  <MolWeight> (3,010)
545.54441

>  <Cat> (3,010)
S5495

>  <Name> (3,010)
Ceftiofur sodium

>  <Synonyms> (3,010)
N/A

>  <Target> (3,010)
Anti-infection

>  <Form> (3,010)
Sodium

>  <CAS> (3,010)
104010-37-9

>  <URL> (3,010)
http://www.selleckchem.com/products/ceftiofur-sodium.html

$$$$

csChFnd80/10092410252D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8499    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,011)
3012

>  <Formula> (3,011)
C6H14O2

>  <MolWeight> (3,011)
118.17416

>  <Cat> (3,011)
S3588

>  <Name> (3,011)
Hexylene glycol

>  <Synonyms> (3,011)
HG, 2-Methyl-2,4-pentanediol, MPD

>  <Target> (3,011)
Fungal

>  <Form> (3,011)
Free Base

>  <CAS> (3,011)
107-41-5

>  <URL> (3,011)
http://www.selleckchem.com/products/hexylene-glycol.html

$$$$

csChFnd80/10092410252D

 49 51  0  0  0  0  0  0  0  0999 V2000
   12.1851    2.3313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.4581    3.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    6.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    6.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    4.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7252    8.7793    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   12.7945    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2074    5.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0560    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2723    4.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0560    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4887    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5823    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3701    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
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 10 48  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  1  0  0  0  0
 41 46  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
>  <Mol_ID> (3,012)
3013

>  <Formula> (3,012)
C36H45ClN3O8P

>  <MolWeight> (3,012)
714.184561

>  <Cat> (3,012)
S5898

>  <Name> (3,012)
Efonidipine hydrochloride monoethanolate

>  <Synonyms> (3,012)
NZ-105 hydrochloride monoethanolate

>  <Target> (3,012)
Calcium Channel

>  <Form> (3,012)
Hydrochloride monoethanolate

>  <CAS> (3,012)
111011-76-8

>  <URL> (3,012)
http://www.selleckchem.com/products/efonidipine-hydrochloride-monoethanolate.html

$$$$

csChFnd80/10092410252D

 39 41  0  0  0  0  0  0  0  0999 V2000
   18.2846    5.8962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.7137    1.6890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2840    0.2921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8851    4.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0668    3.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8557    0.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3508    3.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1385    5.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1476    2.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6433    2.3891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    6.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    7.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    4.0720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3157    5.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    2.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    8.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2439    2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2076    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4309    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0681    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,013)
3014

>  <Formula> (3,013)
C29H32Cl2N2O5S

>  <MolWeight> (3,013)
591.54578

>  <Cat> (3,013)
S6988

>  <Name> (3,013)
Lusutrombopag

>  <Synonyms> (3,013)
Mulpleta, S-888711

>  <Target> (3,013)
TpoR

>  <Form> (3,013)
Free Base

>  <CAS> (3,013)
1110766-97-6

>  <URL> (3,013)
http://www.selleckchem.com/products/lusutrombopag.html

$$$$

csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
   10.5422    1.7640    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    1.7640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3863    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2017    0.3231    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9510    2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780    2.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    8.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780    8.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0780    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,014)
3015

>  <Formula> (3,014)
C17H13BrN3NaO2S

>  <MolWeight> (3,014)
426.26279

>  <Cat> (3,014)
S5189

>  <Name> (3,014)
Lesinurad sodium

>  <Synonyms> (3,014)
Selexipag, Zurampic, RDEA-594 sodium

>  <Target> (3,014)
OAT

>  <Form> (3,014)
Sodium

>  <CAS> (3,014)
1151516-14-1

>  <URL> (3,014)
http://www.selleckchem.com/products/lesinurad-sodium.html

$$$$

csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.0933    4.6609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3623    1.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    0.0238    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8954    0.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    3.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    6.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    5.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    7.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9162    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933    2.3957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3503    4.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3503    2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0488    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0488    2.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    4.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    5.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    7.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    5.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    7.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    7.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    9.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132    7.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    9.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    9.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
 11  8  1  1  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
 14  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,015)
3016

>  <Formula> (3,015)
C19H18N3NaO5S

>  <MolWeight> (3,015)
423.41809

>  <Cat> (3,015)
S4974

>  <Name> (3,015)
Oxacillin sodium

>  <Synonyms> (3,015)
Oxacillin sodium salt

>  <Target> (3,015)
Anti-infection

>  <Form> (3,015)
Sodium

>  <CAS> (3,015)
1173-88-2

>  <URL> (3,015)
http://www.selleckchem.com/products/oxacillin-sodium.html

$$$$

csChFnd80/10092410252D

  9  7  0  0  0  0  0  0  0  0999 V2000
    7.1942    2.4347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,016)
3017

>  <Formula> (3,016)
C4H12ClNO3

>  <MolWeight> (3,016)
157.59598

>  <Cat> (3,016)
S5300

>  <Name> (3,016)
Trometamol hydrochloride

>  <Synonyms> (3,016)
THAM, Tromethamine hydrochloride, TRIS-HCL

>  <Target> (3,016)
Others

>  <Form> (3,016)
Hydrochloride

>  <CAS> (3,016)
1185-53-1

>  <URL> (3,016)
http://www.selleckchem.com/products/trometamol-hydrochloride.html

$$$$

csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4382    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    2.7920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5428    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    4.8161    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5428    4.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9151    2.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9854    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,017)
3018

>  <Formula> (3,017)
C16H22O3

>  <MolWeight> (3,017)
262.34408

>  <Cat> (3,017)
S4572

>  <Name> (3,017)
Homosalate

>  <Synonyms> (3,017)
HMS, Homomenthyl salicylate

>  <Target> (3,017)
PI3K

>  <Form> (3,017)
Free Base

>  <CAS> (3,017)
118-56-9

>  <URL> (3,017)
http://www.selleckchem.com/products/homosalate.html

$$$$

csChFnd80/10092410252D

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.0135    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549    0.0023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    2.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    7.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    7.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   13.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    4.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    7.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718    4.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236   11.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4236    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1236    4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    6.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    6.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    7.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029    8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    8.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6447    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3029   11.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236   12.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9318   13.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  8  2  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 24  2  0  0  0  0
  7 38  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 28  1  0  0  0  0
 12 21  1  0  0  0  0
 12 30  1  0  0  0  0
 13 29  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,018)
3019

>  <Formula> (3,018)
C28H29FIN5O5S

>  <MolWeight> (3,018)
693.5282332

>  <Cat> (3,018)
S4484

>  <Name> (3,018)
Trametinib DMSO solvate

>  <Synonyms> (3,018)
GSK1120212, JTP-74057, Mekinist

>  <Target> (3,018)
MEK

>  <Form> (3,018)
Free Base

>  <CAS> (3,018)
1187431-43-1

>  <URL> (3,018)
http://www.selleckchem.com/products/trametinib-dmso-solvate.html

$$$$

csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6308    4.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,019)
3020

>  <Formula> (3,019)
C13H10O

>  <MolWeight> (3,019)
182.2179

>  <Cat> (3,019)
S4438

>  <Name> (3,019)
Benzophenone

>  <Synonyms> (3,019)
Diphenyl ketone, Benzoylbenzene

>  <Target> (3,019)
Others

>  <Form> (3,019)
Free Base

>  <CAS> (3,019)
119-61-9

>  <URL> (3,019)
http://www.selleckchem.com/products/benzophenone.html

$$$$

csChFnd80/10092410252D

 45 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5312    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    8.2826    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.5604    2.7514    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.3312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2701    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9119    6.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0577    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   10.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   10.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    8.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    9.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    8.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  2  0  0  0  0
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 40 44  2  0  0  0  0
 41 45  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (3,020)
3021

>  <Formula> (3,020)
C30H28Br2N2Na2O9

>  <MolWeight> (3,020)
766.33886

>  <Cat> (3,020)
S5786

>  <Name> (3,020)
Bromfenac sodium hydrate

>  <Synonyms> (3,020)
Bromsite, Bromday, Prolensa, Xibrom

>  <Target> (3,020)
COX

>  <Form> (3,020)
Sodium hydrate

>  <CAS> (3,020)
120638-55-3

>  <URL> (3,020)
http://www.selleckchem.com/products/bromfenac-sodium-hydrate.html

$$$$

csChFnd80/10092410252D

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,021)
3022

>  <Formula> (3,021)
C27H32ClNO10

>  <MolWeight> (3,021)
565.99668

>  <Cat> (3,021)
S4431

>  <Name> (3,021)
Ertugliflozin L-pyroglutamic acid

>  <Synonyms> (3,021)
MK-8835 L-pyroglutamic acid, PF-04971729 L-pyroglutamic acid

>  <Target> (3,021)
SGLT

>  <Form> (3,021)
Free Base

>  <CAS> (3,021)
1210344-83-4

>  <URL> (3,021)
http://www.selleckchem.com/products/ertugliflozin-l-pyroglutamic-acid.html

$$$$

csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,022)
3023

>  <Formula> (3,022)
C23H31ClN8O

>  <MolWeight> (3,022)
470.99824

>  <Cat> (3,022)
S5187

>  <Name> (3,022)
Ribociclib hydrochloride

>  <Synonyms> (3,022)
LEE011 hydrochloride

>  <Target> (3,022)
CDK

>  <Form> (3,022)
Hydrochloride

>  <CAS> (3,022)
1211443-80-9

>  <URL> (3,022)
http://www.selleckchem.com/products/ribociclib-hydrochloride.html

$$$$

csChFnd80/10092410252D

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 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,023)
3024

>  <Formula> (3,023)
C19H23ClFN3O4

>  <MolWeight> (3,023)
411.8550232

>  <Cat> (3,023)
S5964

>  <Name> (3,023)
Gatifloxacin hydrochloride

>  <Synonyms> (3,023)
AM-1155 hydrochloride, CG5501 hydrochloride, BMS-206584 hydrochloride, PD135432 hydrochloride

>  <Target> (3,023)
Topoisomerase

>  <Form> (3,023)
Hydrochloride

>  <CAS> (3,023)
121577-32-0

>  <URL> (3,023)
http://www.selleckchem.com/products/gatifloxacin-hydrochloride.html

$$$$

csChFnd80/10092410252D

 63 62  0  0  0  0  0  0  0  0999 V2000
   20.6118   13.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745   12.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869   10.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244   11.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620   14.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8866   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4616   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9489   16.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1613   17.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0990   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2492   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3115   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7365   14.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3739   19.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0368   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5240   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7365   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3739   21.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5863   21.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 55  1  0  0  0  0
  1 58  1  0  0  0  0
  2 56  1  0  0  0  0
  2 59  1  0  0  0  0
  3 57  1  0  0  0  0
  3 60  1  0  0  0  0
  4 58  2  0  0  0  0
  5 59  2  0  0  0  0
  6 60  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 31  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
 32 44  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
 37 47  1  0  0  0  0
 38 48  1  0  0  0  0
 39 49  1  0  0  0  0
 40 50  1  0  0  0  0
 41 53  1  0  0  0  0
 42 54  1  0  0  0  0
 43 58  1  0  0  0  0
 44 59  1  0  0  0  0
 45 60  1  0  0  0  0
 46 47  2  0  0  0  0
 48 61  1  0  0  0  0
 49 62  1  0  0  0  0
 50 63  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (3,024)
3025

>  <Formula> (3,024)
C57H104O6

>  <MolWeight> (3,024)
885.43206

>  <Cat> (3,024)
S3590

>  <Name> (3,024)
Triolein

>  <Synonyms> (3,024)
N/A

>  <Target> (3,024)
MMP

>  <Form> (3,024)
Free Base

>  <CAS> (3,024)
122-32-7

>  <URL> (3,024)
http://www.selleckchem.com/products/triolein.html

$$$$

csChFnd80/10092410252D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.1544    4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    2.6867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    4.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    5.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    2.6867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6495    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5709    4.4413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3584    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    3.2561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7262    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    5.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    6.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    7.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    6.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    7.8685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6  5  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 10  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (3,025)
3026

>  <Formula> (3,025)
C21H22F2N6O2

>  <MolWeight> (3,025)
428.4351864

>  <Cat> (3,025)
S5860

>  <Name> (3,025)
Larotrectinib

>  <Synonyms> (3,025)
Vitrakvi, LOXO-101, ARRY-470

>  <Target> (3,025)
Trk receptor

>  <Form> (3,025)
Free Base

>  <CAS> (3,025)
1223403-58-4

>  <URL> (3,025)
http://www.selleckchem.com/products/larotrectinib.html

$$$$

csChFnd80/10092410252D

 34 35  0  0  0  0  0  0  0  0999 V2000
    1.2108    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0584    5.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2031    3.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5317    4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1249    8.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843    8.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    2.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7123    8.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040    6.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    5.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    4.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    3.5309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4312    5.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7031    3.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7031    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7078    6.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 25  2  0  0  0  0
 11 27  2  0  0  0  0
 15 12  1  6  0  0  0
 12 23  1  0  0  0  0
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 14 19  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
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 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (3,026)
3027

>  <Formula> (3,026)
C20H23BCl2N2O9

>  <MolWeight> (3,026)
517.12162

>  <Cat> (3,026)
S4432

>  <Name> (3,026)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (3,026)
Ninlaro

>  <Target> (3,026)
Proteasome

>  <Form> (3,026)
Free Base

>  <CAS> (3,026)
1239908-20-3

>  <URL> (3,026)
http://www.selleckchem.com/products/ixazomib-citrate.html

$$$$

csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,027)
3028

>  <Formula> (3,027)
C6H10O4

>  <MolWeight> (3,027)
146.1412

>  <Cat> (3,027)
S3594

>  <Name> (3,027)
Adipic acid

>  <Synonyms> (3,027)
Hexanedioic acid

>  <Target> (3,027)
Others

>  <Form> (3,027)
Free Base

>  <CAS> (3,027)
124-04-9

>  <URL> (3,027)
http://www.selleckchem.com/products/adipic-acid.html

$$$$

csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4444    6.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8648    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4207    5.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8427    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5501    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1252    2.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8748    4.7639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8748    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6918    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    2.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3602    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2868    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6987    5.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8327    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377    3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6977    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  1  0  0  0
 10 31  1  6  0  0  0
  8 32  1  6  0  0  0
M  END
>  <Mol_ID> (3,028)
3029

>  <Formula> (3,028)
C23H28O6

>  <MolWeight> (3,028)
400.46482

>  <Cat> (3,028)
S5489

>  <Name> (3,028)
Prednisone acetate

>  <Synonyms> (3,028)
Betapar, Cortan, Deltasone, Fernisone, Meticorten, Prednisone 21-acetate

>  <Target> (3,028)
Glucocorticoid Receptor

>  <Form> (3,028)
Free Base

>  <CAS> (3,028)
125-10-0

>  <URL> (3,028)
http://www.selleckchem.com/products/prednisone-acetate.html

$$$$

csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4849    5.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    2.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    7.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    9.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    1.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4017    2.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4017    3.6049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9733    1.6511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6143    4.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8267    2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    4.7088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8267    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    2.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488    4.0795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5604    4.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    5.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370    4.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    7.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    6.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    8.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 25  1  0  0  0  0
 16  2  1  1  0  0  0
  3 15  2  0  0  0  0
  4 25  2  0  0  0  0
  5 27  1  0  0  0  0
  7  6  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  6  0  0  0
 10 14  1  0  0  0  0
 10 22  1  6  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  6  0  0  0
 18 24  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,029)
3030

>  <Formula> (3,029)
C22H34O5

>  <MolWeight> (3,029)
378.50236

>  <Cat> (3,029)
S4436

>  <Name> (3,029)
Pleuromutilin

>  <Synonyms> (3,029)
Drosophilin B, Mutilin 14-glycolate

>  <Target> (3,029)
Anti-infection

>  <Form> (3,029)
Free Base

>  <CAS> (3,029)
125-65-5

>  <URL> (3,029)
http://www.selleckchem.com/products/pleuromutilin.html

$$$$

csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,030)
3031

>  <Formula> (3,030)
C21H25ClN2O3

>  <MolWeight> (3,030)
388.8878

>  <Cat> (3,030)
S5864

>  <Name> (3,030)
Levocetirizine

>  <Synonyms> (3,030)
LCZ, (R)-Cetirizine

>  <Target> (3,030)
Histamine Receptor

>  <Form> (3,030)
Free Base

>  <CAS> (3,030)
130018-77-8

>  <URL> (3,030)
http://www.selleckchem.com/products/levocetirizine.html

$$$$

csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6264    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0680    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2264    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2388    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    0.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0264    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  4 10  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (3,031)
3032

>  <Formula> (3,031)
C11H9NaO5S

>  <MolWeight> (3,031)
276.24093

>  <Cat> (3,031)
S5953

>  <Name> (3,031)
Menadione bisulfite sodium

>  <Synonyms> (3,031)
Menadione sodium bisulfite, Vitamin K3 sodium bisulfite

>  <Target> (3,031)
phosphatase

>  <Form> (3,031)
Sodium

>  <CAS> (3,031)
130-37-0

>  <URL> (3,031)
http://www.selleckchem.com/products/menadione-bisulfite-sodium.html

$$$$

csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0623    4.2001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2155    6.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9788    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,032)
3033

>  <Formula> (3,032)
C17H22N2OS

>  <MolWeight> (3,032)
302.43438

>  <Cat> (3,032)
S5080

>  <Name> (3,032)
Neticonazole

>  <Synonyms> (3,032)
SS717

>  <Target> (3,032)
Fungal

>  <Form> (3,032)
Free Base

>  <CAS> (3,032)
130726-68-0

>  <URL> (3,032)
http://www.selleckchem.com/products/neticonazole.html

$$$$

csChFnd80/10092410252D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.9445    4.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    6.6501    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1569    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    7.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3693    4.9483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7214    4.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947    6.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6687    9.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9031    5.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563    8.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8102    7.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8825    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,033)
3034

>  <Formula> (3,033)
C20H24N2O2

>  <MolWeight> (3,033)
324.41676

>  <Cat> (3,033)
S4495

>  <Name> (3,033)
Quinine

>  <Synonyms> (3,033)
N/A

>  <Target> (3,033)
Potassium Channel

>  <Form> (3,033)
Free Base

>  <CAS> (3,033)
130-95-0

>  <URL> (3,033)
http://www.selleckchem.com/products/quinine.html

$$$$

csChFnd80/10092410252D

 30 28  0  0  0  0  0  0  0  0999 V2000
    8.4544    6.6912    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5001    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   10.5002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 24  1  0  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 27  2  0  0  0  0
  9 28  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 29  1  0  0  0  0
 14 26  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,034)
3035

>  <Formula> (3,034)
C16H26GdN5O8

>  <MolWeight> (3,034)
573.65634

>  <Cat> (3,034)
S5000

>  <Name> (3,034)
Gadodiamide

>  <Synonyms> (3,034)
Omniscan, GDD

>  <Target> (3,034)
Others

>  <Form> (3,034)
Free Base

>  <CAS> (3,034)
131410-48-5

>  <URL> (3,034)
http://www.selleckchem.com/products/gadodiamide.html

$$$$

csChFnd80/10092410252D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.7325    0.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    6.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    0.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725    2.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    7.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560    4.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    5.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,035)
3036

>  <Formula> (3,035)
C23H23NO4S

>  <MolWeight> (3,035)
409.49802

>  <Cat> (3,035)
S3913

>  <Name> (3,035)
Pimethixene maleate

>  <Synonyms> (3,035)
Pimetixene maleate

>  <Target> (3,035)
5-HT Receptor

>  <Form> (3,035)
Maleate

>  <CAS> (3,035)
13187-06-9

>  <URL> (3,035)
http://www.selleckchem.com/products/pimethixene-maleate.html

$$$$

csChFnd80/10092410252D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.7383    2.8220    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    6.8949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0526    4.6371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2229    0.6509    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3216    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8545    0.7492    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5482    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    3.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    7.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    0.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    6.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8755    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0526    2.3719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3095    4.2102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3095    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0081    4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0081    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4852    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    4.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    5.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    5.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4217    4.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4512    7.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1756    5.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    2.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  0  0  0  0
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 14 11  1  1  0  0  0
 11 16  1  0  0  0  0
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 17 12  1  1  0  0  0
 12 22  1  0  0  0  0
 13 24  2  0  0  0  0
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 16 21  1  6  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,036)
3037

>  <Formula> (3,036)
C19H18Cl2N3NaO6S

>  <MolWeight> (3,036)
510.32349

>  <Cat> (3,036)
S5969

>  <Name> (3,036)
Dicloxacillin Sodium hydrate

>  <Synonyms> (3,036)
DLX, Dycill, Dynapen, Pathocil

>  <Target> (3,036)
P450 (e.g. CYP17)

>  <Form> (3,036)
Sodium hydrate

>  <CAS> (3,036)
13412-64-1

>  <URL> (3,036)
http://www.selleckchem.com/products/dicloxacillin-sodium-hydrate.html

$$$$

csChFnd80/10092410252D

 39 41  0  0  0  0  0  0  0  0999 V2000
    3.1156    9.5578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    5.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    2.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    7.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   12.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1759    7.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9677    9.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   14.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    1.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4017    2.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4017    3.6049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9733    1.6510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6143    4.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8267    2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3699    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    2.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5012    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    7.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    6.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    8.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   10.7567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0696   11.9823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9930   10.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   13.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   11.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   13.1545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7595    7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9677    8.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
 32  1  1  6  0  0  0
 17  2  1  6  0  0  0
  2 29  1  0  0  0  0
 20  3  1  1  0  0  0
  4 19  2  0  0  0  0
  5 29  2  0  0  0  0
 33  6  1  1  0  0  0
  7 39  1  0  0  0  0
  8 39  2  0  0  0  0
 37  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 11 12  1  0  0  0  0
 11 19  1  1  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  1  0  0  0
 13 20  1  0  0  0  0
 13 25  1  6  0  0  0
 14 18  1  0  0  0  0
 14 26  1  6  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  6  0  0  0
 22 28  1  1  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,037)
3038

>  <Formula> (3,037)
C30H49NO7S

>  <MolWeight> (3,037)
567.77756

>  <Cat> (3,037)
S3496

>  <Name> (3,037)
Lefamulin acetate (Xenleta)

>  <Synonyms> (3,037)
BC-3781 acetate

>  <Target> (3,037)
Anti-infection

>  <Form> (3,037)
Free Base

>  <CAS> (3,037)
1350636-82-6

>  <URL> (3,037)
http://www.selleckchem.com/products/lefamulin-acetate.html

$$$$

csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.0688    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    1.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    4.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709    5.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    8.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    9.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    6.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015   10.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709   10.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    9.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771   10.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5097   11.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   12.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035   12.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    8.4643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729    3.7033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    2.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3749    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 20 21  1  0  0  0  0
 18 20  1  0  0  0  0
 14 28  1  0  0  0  0
  5 19  1  0  0  0  0
  9 29  1  0  0  0  0
  7 30  1  0  0  0  0
  2  8  1  0  0  0  0
  4 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,038)
3039

>  <Formula> (3,038)
C19H16F2N8O2

>  <MolWeight> (3,038)
426.3795464

>  <Cat> (3,038)
S9693

>  <Name> (3,038)
Vericiguat

>  <Synonyms> (3,038)
BAY1021189, Verquvo

>  <Target> (3,038)
Guanylate Cyclase

>  <Form> (3,038)
Free Base

>  <CAS> (3,038)
1350653-20-1

>  <URL> (3,038)
http://www.selleckchem.com/products/vericiguat.html

$$$$

csChFnd80/10092410252D

 50 53  0  0  0  0  0  0  0  0999 V2000
    6.2366    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    3.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    7.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3044    2.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8073    4.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4695    6.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067    1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482    5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252   11.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    5.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9424    8.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356    8.5793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    4.7538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5538    4.4841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8481    3.6989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3916    5.2648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2218    3.9687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4867    6.6616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.3839    3.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.9024    5.5615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.2609    5.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1685   10.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4928    9.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6501    9.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  1  1  1  0  0  0
  1 28  1  0  0  0  0
 15  2  1  6  0  0  0
 19  3  1  6  0  0  0
 21  4  1  6  0  0  0
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 17 23  1  6  0  0  0
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 18 24  1  6  0  0  0
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 30 39  1  0  0  0  0
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 34 37  1  0  0  0  0
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 39 43  2  0  0  0  0
 40 42  2  0  0  0  0
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 41 45  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  0  0  0  0
 44 48  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (3,039)
3040

>  <Formula> (3,039)
C37H45NO12

>  <MolWeight> (3,039)
695.7527

>  <Cat> (3,039)
S4425

>  <Name> (3,039)
Rifamycin S

>  <Synonyms> (3,039)
N/A

>  <Target> (3,039)
Anti-infection

>  <Form> (3,039)
Free Base

>  <CAS> (3,039)
13553-79-2

>  <URL> (3,039)
http://www.selleckchem.com/products/rifamycin-s.html

$$$$

csChFnd80/10092410252D

 61 62  0  0  0  0  0  0  0  0999 V2000
   15.9182    4.9905    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.8748    2.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0215    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.2339    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 55 59  2  0  0  0  0
 56 60  2  0  0  0  0
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 58 61  2  0  0  0  0
 59 61  1  0  0  0  0
M  END
>  <Mol_ID> (3,040)
3041

>  <Formula> (3,040)
C48H56CaN2O10

>  <MolWeight> (3,040)
861.04364

>  <Cat> (3,040)
S4426

>  <Name> (3,040)
Sacubitril hemicalcium salt

>  <Synonyms> (3,040)
AHU-377 hemicalcium salt

>  <Target> (3,040)
Neprilysin

>  <Form> (3,040)
Hemicalcium salt

>  <CAS> (3,040)
1369773-39-6

>  <URL> (3,040)
http://www.selleckchem.com/products/sacubitril-hemicalcium-salt.html

$$$$

csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.5362    4.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7063    6.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17  8  1  0  0  0  0
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 11 30  1  0  0  0  0
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 16 21  2  0  0  0  0
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M  END
>  <Mol_ID> (3,041)
3042

>  <Formula> (3,041)
C20H21N5O6

>  <MolWeight> (3,041)
427.41064

>  <Cat> (3,041)
S5971

>  <Name> (3,041)
Pemetrexed

>  <Synonyms> (3,041)
LY231514, Alimta

>  <Target> (3,041)
Thymidylate Synthase

>  <Form> (3,041)
Free Base

>  <CAS> (3,041)
137281-23-3

>  <URL> (3,041)
http://www.selleckchem.com/products/pemetrexed.html

$$$$

csChFnd80/10092410252D

 40 43  0  0  0  0  0  0  0  0999 V2000
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 11 25  1  0  0  0  0
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 12 28  1  0  0  0  0
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 13 33  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
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 19 22  2  0  0  0  0
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 21 22  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,042)
3043

>  <Formula> (3,042)
C27H36N8O5

>  <MolWeight> (3,042)
552.62534

>  <Cat> (3,042)
S5188

>  <Name> (3,042)
Ribociclib succinate

>  <Synonyms> (3,042)
LEE011 succinate, Kisqali

>  <Target> (3,042)
CDK

>  <Form> (3,042)
Succinate

>  <CAS> (3,042)
1374639-75-4

>  <URL> (3,042)
http://www.selleckchem.com/products/ribociclib-succinate.html

$$$$

csChFnd80/10092410252D

 42 45  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,043)
3044

>  <Formula> (3,043)
C20H16ClN3O2

>  <MolWeight> (3,043)
365.81294

>  <Cat> (3,043)
S7853

>  <Name> (3,043)
CPI-0610

>  <Synonyms> (3,043)
N/A

>  <Target> (3,043)
Epigenetic Reader Domain

>  <Form> (3,043)
Free Base

>  <CAS> (3,043)
1380087-89-7

>  <URL> (3,043)
http://www.selleckchem.com/products/cpi-0610.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,044)
3045

>  <Formula> (3,044)
C28H38Cl3N5O3S

>  <MolWeight> (3,044)
631.05702

>  <Cat> (3,044)
S4967

>  <Name> (3,044)
Ceritinib dihydrochloride

>  <Synonyms> (3,044)
Zykadia, LDK378 dihydrochloride

>  <Target> (3,044)
ALK

>  <Form> (3,044)
Dihydrochloride

>  <CAS> (3,044)
1380575-43-8

>  <URL> (3,044)
http://www.selleckchem.com/products/ceritinib-dihydrochloride.html

$$$$

csChFnd80/10092410252D

 32 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,045)
3046

>  <Formula> (3,045)
C18H31GdN4O9

>  <MolWeight> (3,045)
604.71014

>  <Cat> (3,045)
S3497

>  <Name> (3,045)
Gadobutrol

>  <Synonyms> (3,045)
Gadovist, Gadavist

>  <Target> (3,045)
Others

>  <Form> (3,045)
Free Base

>  <CAS> (3,045)
138071-82-6

>  <URL> (3,045)
http://www.selleckchem.com/products/gadobutrol.html

$$$$

csChFnd80/10092410252D

 74 77  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,046)
3047

>  <Formula> (3,046)
C46H62N12O14P2

>  <MolWeight> (3,046)
1069.004002

>  <Cat> (3,046)
S4427

>  <Name> (3,046)
Tenofovir alafenamide hemifumarate

>  <Synonyms> (3,046)
TAF hemifumarate, GS-7340 hemifumarate

>  <Target> (3,046)
Reverse Transcriptase

>  <Form> (3,046)
Hemifumarate

>  <CAS> (3,046)
1392275-56-7

>  <URL> (3,046)
http://www.selleckchem.com/products/tenofovir-alafenamide-hemifumarate.html

$$$$

csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
   13.6674    4.6874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    8.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9587    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,047)
3048

>  <Formula> (3,047)
C21H23Cl3FN5O

>  <MolWeight> (3,047)
486.7976232

>  <Cat> (3,047)
S5190

>  <Name> (3,047)
Crizotinib hydrochloride

>  <Synonyms> (3,047)
Xalkori, PF-02341066 hydrochloride

>  <Target> (3,047)
c-Met

>  <Form> (3,047)
Hydrochloride

>  <CAS> (3,047)
1415560-69-8

>  <URL> (3,047)
http://www.selleckchem.com/products/crizotinib-hydrochloride.html

$$$$

csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,048)
3049

>  <Formula> (3,048)
C10H20N2O4

>  <MolWeight> (3,048)
232.2768

>  <Cat> (3,048)
S4443

>  <Name> (3,048)
Piperazine adipate

>  <Synonyms> (3,048)
N/A

>  <Target> (3,048)
Others

>  <Form> (3,048)
Free Base

>  <CAS> (3,048)
142-88-1

>  <URL> (3,048)
http://www.selleckchem.com/products/piperazine-adipate.html

$$$$

csChFnd80/10092410252D

 69 77  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,049)
3050

>  <Formula> (3,049)
C52H60F2N8O7

>  <MolWeight> (3,049)
947.0790064

>  <Cat> (3,049)
S4434

>  <Name> (3,049)
Ledipasvir acetone

>  <Synonyms> (3,049)
GS-5885 acetone

>  <Target> (3,049)
Anti-infection

>  <Form> (3,049)
Free Base

>  <CAS> (3,049)
1441674-54-9

>  <URL> (3,049)
http://www.selleckchem.com/products/ledipasvir-acetone.html

$$$$

csChFnd80/10092410252D

  5  4  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,050)
3051

>  <Formula> (3,050)
C2H4INO

>  <MolWeight> (3,050)
184.96373

>  <Cat> (3,050)
S9827

>  <Name> (3,050)
Iodoacetamide

>  <Synonyms> (3,050)
IA, IAM, 2-Iodoacetamide

>  <Target> (3,050)
Others

>  <Form> (3,050)
Free Base

>  <CAS> (3,050)
144-48-9

>  <URL> (3,050)
http://www.selleckchem.com/products/iodoacetamide.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,051)
3052

>  <Formula> (3,051)
C9H8N3NaO2S2

>  <MolWeight> (3,051)
277.29849

>  <Cat> (3,051)
S5963

>  <Name> (3,051)
Sulfathiazole sodium

>  <Synonyms> (3,051)
N/A

>  <Target> (3,051)
Anti-infection

>  <Form> (3,051)
Sodium

>  <CAS> (3,051)
144-74-1

>  <URL> (3,051)
http://www.selleckchem.com/products/sulfathiazole-sodium.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,052)
3053

>  <Formula> (3,052)
C38H59FO6

>  <MolWeight> (3,052)
630.8698632

>  <Cat> (3,052)
S5184

>  <Name> (3,052)
Dexamethasone palmitate

>  <Synonyms> (3,052)
DXP

>  <Target> (3,052)
Glucocorticoid Receptor

>  <Form> (3,052)
Free Base

>  <CAS> (3,052)
14899-36-6

>  <URL> (3,052)
http://www.selleckchem.com/products/dexamethasone-palmitate.html

$$$$

csChFnd80/10092410252D

 45 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,053)
3054

>  <Formula> (3,053)
C22H45N5O17S

>  <MolWeight> (3,053)
683.681

>  <Cat> (3,053)
S5330

>  <Name> (3,053)
Amikacin Sulfate Salt

>  <Synonyms> (3,053)
BAY 41-6551 sulfate

>  <Target> (3,053)
Anti-infection

>  <Form> (3,053)
Sulfate Salt

>  <CAS> (3,053)
149022-22-0

>  <URL> (3,053)
http://www.selleckchem.com/products/amikacin-sulfate-salt.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,054)
3055

>  <Formula> (3,054)
C23H30N4O2S

>  <MolWeight> (3,054)
426.5749

>  <Cat> (3,054)
S5185

>  <Name> (3,054)
Perospirone

>  <Synonyms> (3,054)
SM-9018 free base

>  <Target> (3,054)
5-HT Receptor

>  <Form> (3,054)
Free Base

>  <CAS> (3,054)
150915-41-6

>  <URL> (3,054)
http://www.selleckchem.com/products/perospirone.html

$$$$

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M  END
>  <Mol_ID> (3,055)
3056

>  <Formula> (3,055)
C205H340N60O53

>  <MolWeight> (3,055)
4493.2633

>  <Cat> (3,055)
P1201

>  <Name> (3,055)
LL37 (Human cathelicidin)

>  <Synonyms> (3,055)
Ropocamptide

>  <Target> (3,055)
Anti-infection

>  <Form> (3,055)
Free Base

>  <CAS> (3,055)
154947-66-7

>  <URL> (3,055)
http://www.selleckchem.com/products/ll37-human.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,056)
3057

>  <Formula> (3,056)
C19H21NS

>  <MolWeight> (3,056)
295.44174

>  <Cat> (3,056)
S5770

>  <Name> (3,056)
Pizotifen

>  <Synonyms> (3,056)
Pizotyline, BC-105

>  <Target> (3,056)
5-HT Receptor

>  <Form> (3,056)
Free Base

>  <CAS> (3,056)
15574-96-6

>  <URL> (3,056)
http://www.selleckchem.com/products/pizotifen.html

$$$$

csChFnd80/10092410252D

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    5.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
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  1 41  1  0  0  0  0
  2 34  1  0  0  0  0
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  5 16  1  0  0  0  0
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  5 23  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
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  8 29  1  0  0  0  0
  8 30  2  0  0  0  0
  9 29  2  0  0  0  0
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 10 37  1  0  0  0  0
 11 30  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
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 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  0  0  0  0
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 22 27  1  0  0  0  0
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 27 28  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
>  <Mol_ID> (3,057)
3058

>  <Formula> (3,057)
C31H40N8O3S

>  <MolWeight> (3,057)
604.7661

>  <Cat> (3,057)
S8917

>  <Name> (3,057)
ME-401

>  <Synonyms> (3,057)
PWT-143, P110¦Ä-IN-1

>  <Target> (3,057)
PI3K

>  <Form> (3,057)
Free Base

>  <CAS> (3,057)
1595129-71-7

>  <URL> (3,057)
http://www.selleckchem.com/products/me-401.html

$$$$

csChFnd80/10092410252D

 57 56  0  0  0  0  0  0  0  0999 V2000
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    7.8220   11.4083    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.2917    1.0250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    3.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  2  0  0  0  0
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 33 37  1  0  0  0  0
 36 46  2  0  0  0  0
 37 47  2  0  0  0  0
 38 42  2  0  0  0  0
 39 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 45  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 48  1  0  0  0  0
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 49 51  2  0  0  0  0
M  END
>  <Mol_ID> (3,058)
3059

>  <Formula> (3,058)
C32H34F4N6Na2O11S2

>  <MolWeight> (3,058)
864.7491128

>  <Cat> (3,058)
S5608

>  <Name> (3,058)
Pantoprazole sodium hydrate

>  <Synonyms> (3,058)
Protonix, BY1023 sodium hydrate, SKF96022 sodium hydrate

>  <Target> (3,058)
ATPase

>  <Form> (3,058)
Sodium hydrate

>  <CAS> (3,058)
164579-32-2

>  <URL> (3,058)
http://www.selleckchem.com/products/pantoprazole-sodium-hydrate.html

$$$$

csChFnd80/10092410252D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.4534    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.7254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.8129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    7.2378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.8254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119   10.7378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    8.3129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8534    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,059)
3060

>  <Formula> (3,059)
C20H21F6N7O4S

>  <MolWeight> (3,059)
569.4806592

>  <Cat> (3,059)
S4929

>  <Name> (3,059)
Enasidenib Mesylate

>  <Synonyms> (3,059)
Idhifa, AG-221 mesylate

>  <Target> (3,059)
Dehydrogenase

>  <Form> (3,059)
Mesylate

>  <CAS> (3,059)
1650550-25-6

>  <URL> (3,059)
http://www.selleckchem.com/products/enasidenib-mesylate.html

$$$$

csChFnd80/10092410252D

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    2.4248    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,060)
3061

>  <Formula> (3,060)
C20H30N2O5

>  <MolWeight> (3,060)
378.4626

>  <Cat> (3,060)
S4442

>  <Name> (3,060)
Neotame

>  <Synonyms> (3,060)
N/A

>  <Target> (3,060)
Others

>  <Form> (3,060)
Free Base

>  <CAS> (3,060)
165450-17-9

>  <URL> (3,060)
http://www.selleckchem.com/products/neotame.html

$$$$

csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,061)
3062

>  <Formula> (3,061)
C21H21NO4S

>  <MolWeight> (3,061)
383.46074

>  <Cat> (3,061)
S3573

>  <Name> (3,061)
CC-90010

>  <Synonyms> (3,061)
N/A

>  <Target> (3,061)
Epigenetic Reader Domain

>  <Form> (3,061)
Free Base

>  <CAS> (3,061)
1706738-98-8

>  <URL> (3,061)
http://www.selleckchem.com/products/cc-90010.html

$$$$

csChFnd80/10092410252D

 33 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,062)
3063

>  <Formula> (3,062)
C23H25N9O

>  <MolWeight> (3,062)
443.5043

>  <Cat> (3,062)
S9715

>  <Name> (3,062)
Lanraplenib (GS-9876)

>  <Synonyms> (3,062)
GS-SYK

>  <Target> (3,062)
Syk

>  <Form> (3,062)
Free Base

>  <CAS> (3,062)
1800046-95-0

>  <URL> (3,062)
http://www.selleckchem.com/products/lanraplenib.html

$$$$

csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,063)
3064

>  <Formula> (3,063)
C10H12O2

>  <MolWeight> (3,063)
164.20108

>  <Cat> (3,063)
S3592

>  <Name> (3,063)
4-Phenylbutyric acid (4-PBA)

>  <Synonyms> (3,063)
Benzenebutyric acid

>  <Target> (3,063)
HDAC

>  <Form> (3,063)
Free Base

>  <CAS> (3,063)
1821-12-1

>  <URL> (3,063)
http://www.selleckchem.com/products/4-phenylbutyric-acid-4-pba-.html

$$$$

csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,064)
3065

>  <Formula> (3,064)
C18H21N3O4

>  <MolWeight> (3,064)
343.37704

>  <Cat> (3,064)
S4945

>  <Name> (3,064)
Ethacridine lactate

>  <Synonyms> (3,064)
Acrinol

>  <Target> (3,064)
Anti-infection

>  <Form> (3,064)
Free Base

>  <CAS> (3,064)
1837-57-6

>  <URL> (3,064)
http://www.selleckchem.com/products/ethacridine-lactate.html

$$$$

csChFnd80/10092410252D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   10.3198    3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9989    2.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    8.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4134    7.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755   12.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7935   11.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9845   12.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4890   11.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  1 18  1  0  0  0  0
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  3 17  2  0  0  0  0
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  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 38  1  0  0  0  0
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 13 12  1  1  0  0  0
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 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 26 29  1  0  0  0  0
 26 31  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,065)
3066

>  <Formula> (3,065)
C29H34FN3O5S

>  <MolWeight> (3,065)
555.6607632

>  <Cat> (3,065)
S5195

>  <Name> (3,065)
Rucaparib Camsylate

>  <Synonyms> (3,065)
Rubraca, AG014699 Camsylate, PF01367338 Camsylate

>  <Target> (3,065)
PARP

>  <Form> (3,065)
Camsylate

>  <CAS> (3,065)
1859053-21-6

>  <URL> (3,065)
http://www.selleckchem.com/products/rucaparib-camsylate.html

$$$$

csChFnd80/10092410252D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.9788    4.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    6.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036    5.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4912    7.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    8.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2788    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    5.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    9.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   11.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    9.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2788    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2423   12.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
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  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 21  2  0  0  0  0
 10 25  1  0  0  0  0
 11 25  2  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,066)
3067

>  <Formula> (3,066)
C20H27N3O8

>  <MolWeight> (3,066)
437.44368

>  <Cat> (3,066)
S6437

>  <Name> (3,066)
Oxolamine Citrate

>  <Synonyms> (3,066)
SKF-9976 citrate, AF-438 citrate

>  <Target> (3,066)
P450 (e.g. CYP17)

>  <Form> (3,066)
Citrate

>  <CAS> (3,066)
1949-20-8

>  <URL> (3,066)
http://www.selleckchem.com/products/oxolamine-citrate.html

$$$$

csChFnd80/10092410252D

 28 27  0  0  0  0  0  0  0  0999 V2000
   12.4784    5.1756    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997   10.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4266    3.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    8.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    8.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    9.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    9.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2747   10.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    5.6001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    5.6001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  2  1  1  0  0  0
 21  2  1  6  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
 16  4  1  6  0  0  0
 17  5  1  6  0  0  0
 18  6  1  1  0  0  0
 19  7  1  6  0  0  0
 20  8  1  1  0  0  0
  9 28  1  0  0  0  0
 10 28  2  0  0  0  0
 22 12  1  1  0  0  0
 24 13  1  6  0  0  0
 13 27  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,067)
3068

>  <Formula> (3,067)
C14H28ClN3O10

>  <MolWeight> (3,067)
433.83922

>  <Cat> (3,067)
S5968

>  <Name> (3,067)
Kasugamycin hydrochloride hydrate

>  <Synonyms> (3,067)
Ksg hydrochloride hydrate

>  <Target> (3,067)
Anti-infection

>  <Form> (3,067)
Hydrochloride hydrate

>  <CAS> (3,067)
200132-83-8

>  <URL> (3,067)
http://www.selleckchem.com/products/kasugamycin-hydrochloride-hydrate.html

$$$$

csChFnd80/10092410252D

 35 36  0  0  0  0  0  0  0  0999 V2000
    7.8074    6.1889    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    7.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2424    4.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381    6.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767    5.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472    3.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7575    8.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8521    1.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3769   10.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4071    3.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0563   10.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   10.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   13.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   14.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    9.1390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1977    9.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   10.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   11.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3725    7.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   11.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   12.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   13.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    7.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2220    1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6656   11.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4172    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0462    9.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6570    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2120    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9963   12.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6756   12.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 21  1  0  0  0  0
 17  2  1  1  0  0  0
  2 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  6 26  1  0  0  0  0
  6 30  1  0  0  0  0
  7 27  1  0  0  0  0
  7 31  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  1  0  0  0  0
 10 30  2  0  0  0  0
 11 31  2  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,068)
3069

>  <Formula> (3,068)
C19H30N5O10P

>  <MolWeight> (3,068)
519.442761

>  <Cat> (3,068)
S5959

>  <Name> (3,068)
Tenofovir Disoproxil

>  <Synonyms> (3,068)
Bis(POC)-PMPA, GS 4331

>  <Target> (3,068)
Reverse Transcriptase

>  <Form> (3,068)
Free Base

>  <CAS> (3,068)
201341-05-1

>  <URL> (3,068)
http://www.selleckchem.com/products/tenofovir-disoproxil.html

$$$$

csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.7295    0.0254    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.7449    0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449    4.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4898    0.0141    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449    2.7348    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9089    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,069)
3070

>  <Formula> (3,069)
C12H6NNaO4

>  <MolWeight> (3,069)
251.17011

>  <Cat> (3,069)
S3599

>  <Name> (3,069)
Resazurin sodium

>  <Synonyms> (3,069)
Resazurin sodium salt, Diazoresorcinol sodium

>  <Target> (3,069)
Dyes

>  <Form> (3,069)
Sodium

>  <CAS> (3,069)
62758-13-8

>  <URL> (3,069)
http://www.selleckchem.com/products/resazurin-sodium.html

$$$$

csChFnd80/10092410252D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3588    2.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16  2  1  6  0  0  0
 18  2  1  6  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  6  0  0  0
 19  6  1  1  0  0  0
 21  7  1  6  0  0  0
  8 20  1  0  0  0  0
 22  9  1  1  0  0  0
 10 23  1  0  0  0  0
 11 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 20  1  1  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,070)
3071

>  <Formula> (3,070)
C12H24O12

>  <MolWeight> (3,070)
360.31176

>  <Cat> (3,070)
S4496

>  <Name> (3,070)
Maltose monohydrate

>  <Synonyms> (3,070)
Maltobiose, Malt Sugar, Beta-Maltose, D-Maltose

>  <Target> (3,070)
Others

>  <Form> (3,070)
Monohydrate

>  <CAS> (3,070)
6363-53-7

>  <URL> (3,070)
http://www.selleckchem.com/products/maltose-monohydrate.html

$$$$

csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 20  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
  8 19  1  0  0  0  0
 21  9  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  1  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,071)
3072

>  <Formula> (3,071)
C12H24O11

>  <MolWeight> (3,071)
344.31236

>  <Cat> (3,071)
S4441

>  <Name> (3,071)
Isomalt

>  <Synonyms> (3,071)
Palatinitol

>  <Target> (3,071)
LDH

>  <Form> (3,071)
Free Base

>  <CAS> (3,071)
64519-82-0

>  <URL> (3,071)
http://www.selleckchem.com/products/isomalt.html

$$$$

csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,072)
3073

>  <Formula> (3,072)
C4H11N5

>  <MolWeight> (3,072)
129.16364

>  <Cat> (3,072)
S5958

>  <Name> (3,072)
Metformin

>  <Synonyms> (3,072)
1,1-Dimethylbiguanide

>  <Target> (3,072)
AMPK

>  <Form> (3,072)
Free Base

>  <CAS> (3,072)
657-24-9

>  <URL> (3,072)
http://www.selleckchem.com/products/metformin.html

$$$$

csChFnd80/10092410252D

 34 34  0  0  0  0  0  0  0  0999 V2000
    8.4827    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    5.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9091    4.2050    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    4.2025    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    7.7025    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0579    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    7.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    8.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    0.0025    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200    7.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.1050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,073)
3074

>  <Formula> (3,073)
C19H26I3N3O9

>  <MolWeight> (3,073)
821.13785

>  <Cat> (3,073)
S4531

>  <Name> (3,073)
Iohexol

>  <Synonyms> (3,073)
Omnipaque

>  <Target> (3,073)
Others

>  <Form> (3,073)
Free Base

>  <CAS> (3,073)
66108-95-0

>  <URL> (3,073)
http://www.selleckchem.com/products/iohexol.html

$$$$

csChFnd80/10092410252D

 12 10  0  0  0  0  0  0  0  0999 V2000
    3.5158    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.2627    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  6  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,074)
3075

>  <Formula> (3,074)
C7H16ClNO3

>  <MolWeight> (3,074)
197.65984

>  <Cat> (3,074)
S5922

>  <Name> (3,074)
L-Carnitine hydrochloride

>  <Synonyms> (3,074)
(R)-Carnitine hydrochloride, Levocarnitine hydrochloride

>  <Target> (3,074)
Leukotriene

>  <Form> (3,074)
Hydrochloride

>  <CAS> (3,074)
6645-46-1

>  <URL> (3,074)
http://www.selleckchem.com/products/l-carnitine-hydrochloride.html

$$$$

csChFnd80/10092410252D

 26 26  0  0  0  0  0  0  0  0999 V2000
    8.3069    4.4829    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.9467    5.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    3.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635    9.6296    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1324    6.9016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4948    8.2538    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0909    6.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4532    7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    7.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098   11.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    6.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   10.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8889   11.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4772   11.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    4.1362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3156    5.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    2.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,075)
3076

>  <Formula> (3,075)
C20H32BrNO4

>  <MolWeight> (3,075)
430.37638

>  <Cat> (3,075)
S5777

>  <Name> (3,075)
Ipratropium bromide monohydrate

>  <Synonyms> (3,075)
Atrovent, Sch 1000 monohydrate

>  <Target> (3,075)
AChR

>  <Form> (3,075)
Monohydrate

>  <CAS> (3,075)
66985-17-9

>  <URL> (3,075)
http://www.selleckchem.com/products/ipratropium-bromide-monohydrate.html

$$$$

csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
    9.1503    3.9929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129    6.0929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    8.1853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7183    3.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7623    7.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    8.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627    8.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4805    5.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3851    1.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   11.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627    6.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7623    3.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7381    1.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    6.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9608    4.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2420    5.7383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3627    4.6929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7744    4.6870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7744    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    6.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    6.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    4.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253    6.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    8.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1154    4.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1033    3.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005    6.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4564    3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    8.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    7.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5425    2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    9.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    7.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3587    4.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    9.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  2  0  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
  8 26  2  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
 10 36  1  0  0  0  0
 11 36  2  0  0  0  0
 18 12  1  1  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 19 13  1  1  0  0  0
 13 26  1  0  0  0  0
 14 27  2  0  0  0  0
 15 28  2  0  0  0  0
 15 31  1  0  0  0  0
 16 29  1  0  0  0  0
 16 35  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,076)
3077

>  <Formula> (3,076)
C20H20N6O7S4

>  <MolWeight> (3,076)
584.6688

>  <Cat> (3,076)
S5235

>  <Name> (3,076)
Cefodizime

>  <Synonyms> (3,076)
CEF, CDZ

>  <Target> (3,076)
Anti-infection

>  <Form> (3,076)
Free Base

>  <CAS> (3,076)
69739-16-8

>  <URL> (3,076)
http://www.selleckchem.com/products/cefodizime.html

$$$$

csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,077)
3078

>  <Formula> (3,077)
C5H12N2O2

>  <MolWeight> (3,077)
132.16098

>  <Cat> (3,077)
S4857

>  <Name> (3,077)
L-Ornithine

>  <Synonyms> (3,077)
(S)-2,5-Diaminopentanoic acid

>  <Target> (3,077)
Others

>  <Form> (3,077)
Free Base

>  <CAS> (3,077)
70-26-8

>  <URL> (3,077)
http://www.selleckchem.com/products/l-ornithine.html

$$$$

csChFnd80/10092410252D

 42 46  0  0  0  0  0  0  0  0999 V2000
    7.0655    8.6800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   10.7800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6774   11.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   13.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3956   10.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   13.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9941    5.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4306    9.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9351    4.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   10.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6774    8.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6532    6.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   10.9105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   12.8723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8988    1.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6895    9.3741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6895   10.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    9.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0305    8.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   12.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0183    7.7497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3714    8.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7365    9.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3594    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    5.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0896    9.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9230    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2639    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    9.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5578    2.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5458    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 25  1  0  0  0  0
  2 32  1  0  0  0  0
  3 20  2  0  0  0  0
  4 26  1  0  0  0  0
  5 24  2  0  0  0  0
  6 26  2  0  0  0  0
  7 31  2  0  0  0  0
  8 36  1  0  0  0  0
  9 37  2  0  0  0  0
 18 10  1  1  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 19 11  1  1  0  0  0
 11 24  1  0  0  0  0
 27 12  1  1  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  2  0  0  0  0
 15 17  2  0  0  0  0
 16 38  1  0  0  0  0
 16 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (3,078)
3079

>  <Formula> (3,078)
C25H24N8O7S2

>  <MolWeight> (3,078)
612.63746

>  <Cat> (3,078)
S5186

>  <Name> (3,078)
Cefpiramide

>  <Synonyms> (3,078)
Cefpiramide acid, Cefpiramido, Cefpiramidum, WY-44635, SM-1652

>  <Target> (3,078)
Anti-infection

>  <Form> (3,078)
Free Base

>  <CAS> (3,078)
70797-11-4

>  <URL> (3,078)
http://www.selleckchem.com/products/cefpiramide.html

$$$$

csChFnd80/10092410252D

 46 47  0  0  0  0  0  0  0  0999 V2000
   19.2876    7.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8803    7.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1609    6.7585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3119    5.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5829    4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7162    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9973    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1385    3.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9987    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7175    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1383    8.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781    7.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7535    6.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3441    6.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631    7.0702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3111    8.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4539    9.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3051   10.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4487   11.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3000   12.8981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9029    5.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0494    6.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323    6.0072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7869    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0910    2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4481    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4523    2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1035    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7505    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7463    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8971    8.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7934    4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4891    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6394    5.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.6845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    4.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  2  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 26 32  2  0  0  0  0
 22 33  2  0  0  0  0
 14 22  1  0  0  0  0
  2 13  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 38 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 36 46  2  0  0  0  0
 23 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,079)
3080

>  <Formula> (3,079)
C32H49N9O5

>  <MolWeight> (3,079)
639.78876

>  <Cat> (3,079)
S9803

>  <Name> (3,079)
Elamipretide (MTP-131)

>  <Synonyms> (3,079)
SS-31, D-Arg-Dmt-Lys-Phe-NH2

>  <Target> (3,079)
Peroxidases

>  <Form> (3,079)
Free Base

>  <CAS> (3,079)
736992-21-5

>  <URL> (3,079)
http://www.selleckchem.com/products/elamipretide-mtp-131.html

$$$$

csChFnd80/10092410252D

 13 10  0  0  0  0  0  0  0  0999 V2000
    5.3393    2.6124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.9144    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.3240    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3663    1.4627    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4268    3.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2144    2.4249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6393    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,080)
3081

>  <Formula> (3,080)
C2H6Na2O7P2

>  <MolWeight> (3,080)
249.991902

>  <Cat> (3,080)
S5198

>  <Name> (3,080)
Sodium Etidronate

>  <Synonyms> (3,080)
Didronel, EHDP, Etidronic acid

>  <Target> (3,080)
phosphatase

>  <Form> (3,080)
Sodium

>  <CAS> (3,080)
7414-83-7

>  <URL> (3,080)
http://www.selleckchem.com/products/sodium-etidronate.html

$$$$

csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1086    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8508    2.1010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  2  0  0  0  0
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  4 23  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,081)
3082

>  <Formula> (3,081)
C15H19BrN2O5

>  <MolWeight> (3,081)
387.22576

>  <Cat> (3,081)
S3587

>  <Name> (3,081)
Mebrofenin

>  <Synonyms> (3,081)
SQ 26962

>  <Target> (3,081)
Others

>  <Form> (3,081)
Free Base

>  <CAS> (3,081)
78266-06-5

>  <URL> (3,081)
http://www.selleckchem.com/products/mebrofenin.html

$$$$

csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.1435    6.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    0.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2036    4.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9857    6.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3540    4.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776    2.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    2.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5622    4.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9299    4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7793    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1435    4.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0  0  0  0
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  7 10  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,082)
3083

>  <Formula> (3,082)
C17H15N3O6

>  <MolWeight> (3,082)
357.3175

>  <Cat> (3,082)
S4842

>  <Name> (3,082)
Balsalazide

>  <Synonyms> (3,082)
Colazal, Giazo

>  <Target> (3,082)
Immunology & Inflammation related

>  <Form> (3,082)
Free Base

>  <CAS> (3,082)
80573-04-2

>  <URL> (3,082)
http://www.selleckchem.com/products/balsalazide.html

$$$$

csChFnd80/10092410252D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3146    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.2650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8248    6.8653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    6.8653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,083)
3084

>  <Formula> (3,083)
C21H16Cl2F4N4O3

>  <MolWeight> (3,083)
519.2763528

>  <Cat> (3,083)
S4947

>  <Name> (3,083)
Regorafenib Hydrochloride

>  <Synonyms> (3,083)
Stivarga, BAY 73-4506 hydrochloride

>  <Target> (3,083)
VEGFR

>  <Form> (3,083)
Hydrochloride

>  <CAS> (3,083)
835621-07-3

>  <URL> (3,083)
http://www.selleckchem.com/products/regorafenib-hydrochloride.html

$$$$

csChFnd80/10092410252D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,084)
3085

>  <Formula> (3,084)
C22H34O2

>  <MolWeight> (3,084)
330.50416

>  <Cat> (3,084)
S6466

>  <Name> (3,084)
Eicosapentaenoic acid ethyl ester

>  <Synonyms> (3,084)
AMR101, EPA ethyl ester, Ethyl eicosapentaenoate

>  <Target> (3,084)
Fatty Acid Synthase

>  <Form> (3,084)
Free Base

>  <CAS> (3,084)
86227-47-6

>  <URL> (3,084)
http://www.selleckchem.com/products/eicosapentaenoic-acid-ethyl-ester.html

$$$$

csChFnd80/10092410252D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.2999    2.0103    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5229    8.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    3.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    0.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    1.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   10.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   12.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    4.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7145   15.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 26  1  0  0  0  0
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 24 28  1  0  0  0  0
 25 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (3,085)
3086

>  <Formula> (3,085)
C25H26N7O8P

>  <MolWeight> (3,085)
583.489801

>  <Cat> (3,085)
S7220

>  <Name> (3,085)
Fostemsavir

>  <Synonyms> (3,085)
BMS-663068, Rukobia

>  <Target> (3,085)
gp120/CD4

>  <Form> (3,085)
Free Base

>  <CAS> (3,085)
864953-29-7

>  <URL> (3,085)
http://www.selleckchem.com/products/bms-663068.html

$$$$

csChFnd80/10092410252D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.7047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4813    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2093    6.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238    4.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6065    4.2782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0853    5.5938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9859    4.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6847    5.1070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3224    6.4593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.0536    7.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 10 11  1  1  0  0  0
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 12 14  1  0  0  0  0
 12 16  1  6  0  0  0
 13 15  1  0  0  0  0
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 14 18  1  1  0  0  0
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 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (3,086)
3087

>  <Formula> (3,086)
C19H15F3N2O3

>  <MolWeight> (3,086)
376.3292096

>  <Cat> (3,086)
S3380

>  <Name> (3,086)
Tecovirimat

>  <Synonyms> (3,086)
Arestvyr, SIGA-246, ST-246, TPOXX

>  <Target> (3,086)
Anti-infection

>  <Form> (3,086)
Free Base

>  <CAS> (3,086)
869572-92-9

>  <URL> (3,086)
http://www.selleckchem.com/products/tecovirimat.html

$$$$

csChFnd80/10092410252D

 51 53  0  0  0  0  0  0  0  0999 V2000
   10.1083    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1288    3.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,087)
3088

>  <Formula> (3,087)
C35H45N7O8S

>  <MolWeight> (3,087)
723.8389

>  <Cat> (3,087)
S5960

>  <Name> (3,087)
Dabigatran etexilate mesylate

>  <Synonyms> (3,087)
Pradaxa, BIBR 1048MS, Dabigatran etexilate methanesulfonate

>  <Target> (3,087)
Thrombin

>  <Form> (3,087)
Mesylate

>  <CAS> (3,087)
872728-81-9

>  <URL> (3,087)
http://www.selleckchem.com/products/dabigatran-etexilate-mesylate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,088)
3089

>  <Formula> (3,088)
C24H29ClN2O9

>  <MolWeight> (3,088)
524.94806

>  <Cat> (3,088)
S5966

>  <Name> (3,088)
Amlodipine maleate

>  <Synonyms> (3,088)
Amvaz, UK-48340 maleate

>  <Target> (3,088)
Calcium Channel

>  <Form> (3,088)
Maleate

>  <CAS> (3,088)
88150-47-4

>  <URL> (3,088)
http://www.selleckchem.com/products/amlodipine-maleate.html

$$$$

csChFnd80/10092410252D

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M  CFW  32 B_NG_STER 3
M  CFW  33 B_NG_STER 3
M  END
>  <Mol_ID> (3,089)
3090

>  <Formula> (3,089)
C28H32Na2O8S2

>  <MolWeight> (3,089)
606.65842

>  <Cat> (3,089)
S3498

>  <Name> (3,089)
Ecamsule.2Na

>  <Synonyms> (3,089)
N/A

>  <Target> (3,089)
Others

>  <Form> (3,089)
Free Base

>  <CAS> (3,089)
90458-75-6

>  <URL> (3,089)
http://www.selleckchem.com/products/ecamsule-2na.html

$$$$

csChFnd80/10092410252D

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 20 32  1  0  0  0  0
 21 30  1  0  0  0  0
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 22 36  1  0  0  0  0
 23 36  2  0  0  0  0
 23 38  1  0  0  0  0
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 24 40  1  0  0  0  0
 25 38  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  2  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
>  <Mol_ID> (3,090)
3091

>  <Formula> (3,090)
C23H36FN6Na2O15P

>  <MolWeight> (3,090)
732.5148442

>  <Cat> (3,090)
S4944

>  <Name> (3,090)
Fostamatinib disodium hexahydrate

>  <Synonyms> (3,090)
Tavalisse, R788 disodium hexahydrate, Tamatinib Fosdium hexahydrate

>  <Target> (3,090)
Syk

>  <Form> (3,090)
Disodium hexahydrate

>  <CAS> (3,090)
914295-16-2

>  <URL> (3,090)
http://www.selleckchem.com/products/fostamatinib-disodium-hexahydrate.html

$$$$

csChFnd80/10092410252D

 41 43  0  0  0  0  0  0  0  0999 V2000
   10.9474   11.1516    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    9.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9911    8.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   14.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
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  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
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 11 33  1  0  0  0  0
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 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
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 16 28  1  0  0  0  0
 20 23  2  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 31  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 30 32  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 37  2  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (3,091)
3092

>  <Formula> (3,091)
C28H25ClF3N7O2

>  <MolWeight> (3,091)
583.9920096

>  <Cat> (3,091)
S4895

>  <Name> (3,091)
Nilotinib hydrochloride monohydrate

>  <Synonyms> (3,091)
Tasigna, AMN-107 hydrochloride monohydrate

>  <Target> (3,091)
Bcr-Abl

>  <Form> (3,091)
Hydrochloride monohydrate

>  <CAS> (3,091)
923288-90-8

>  <URL> (3,091)
http://www.selleckchem.com/products/nilotinib-hydrochloride-monohydrate.html

$$$$

csChFnd80/10092410252D

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.7120   20.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4996   19.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6008   21.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1633    8.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6008   24.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1633   11.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8345   14.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4096   15.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4718   16.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6221   18.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2593   14.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 56 58  1  0  0  0  0
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 65 67  1  0  0  0  0
 65 68  1  1  0  0  0
M  END
>  <Mol_ID> (3,092)
3093

>  <Formula> (3,092)
C50H78N4O14

>  <MolWeight> (3,092)
959.17272

>  <Cat> (3,092)
S4433

>  <Name> (3,092)
Eliglustat hemitartrate

>  <Synonyms> (3,092)
Genz-112638, Eliglustat tartrate, Cerdelga

>  <Target> (3,092)
Glucosylceramide Synthase

>  <Form> (3,092)
Hemitartrate

>  <CAS> (3,092)
928659-70-5

>  <URL> (3,092)
http://www.selleckchem.com/products/eliglustat-hemitartrate.html

$$$$

csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    0.0053    1.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    6.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    5.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    6.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 24  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 14 20  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 16 24  2  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,093)
3094

>  <Formula> (3,093)
C17H19ClFN3O3

>  <MolWeight> (3,093)
367.8024632

>  <Cat> (3,093)
S5008

>  <Name> (3,093)
Ciprofloxacin hydrochloride

>  <Synonyms> (3,093)
CPX, Cetraxal, Ciloxan, Cipro, Bay-09867 hydrochloride

>  <Target> (3,093)
Topoisomerase

>  <Form> (3,093)
Hydrochloride

>  <CAS> (3,093)
93107-08-5

>  <URL> (3,093)
http://www.selleckchem.com/products/ciprofloxacin-hydrochloride.html

$$$$

csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,094)
3095

>  <Formula> (3,094)
C23H14F2NNaO2

>  <MolWeight> (3,094)
397.3493364

>  <Cat> (3,094)
S3565

>  <Name> (3,094)
Brequinar Sodium

>  <Synonyms> (3,094)
Bipenquinate, BRQ, DUP-785, NSC 368390

>  <Target> (3,094)
Dehydrogenase

>  <Form> (3,094)
Sodium

>  <CAS> (3,094)
96201-88-6

>  <URL> (3,094)
http://www.selleckchem.com/products/bipenquinate.html

$$$$

csChFnd80/10092410252D

 34 36  0  0  0  0  0  0  0  0999 V2000
    8.9327    0.0068    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.1465    2.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2166    8.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6375    6.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0886    2.1047    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2044    2.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    4.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    2.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    2.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105    4.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    4.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8789    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8789    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0886    4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    8.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    8.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    9.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7376    7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3166    9.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954   10.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 30  2  0  0  0  0
  5 17  2  0  0  0  0
  5 26  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 25  2  0  0  0  0
 21 30  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,095)
3096

>  <Formula> (3,095)
C28H31ClN2O3

>  <MolWeight> (3,095)
479.01034

>  <Cat> (3,095)
S3593

>  <Name> (3,095)
Rhodamine 6G

>  <Synonyms> (3,095)
R6G, Basic Red 1, Rhodamine 590

>  <Target> (3,095)
Mitochondrial Metabolism

>  <Form> (3,095)
Free Base

>  <CAS> (3,095)
989-38-8

>  <URL> (3,095)
http://www.selleckchem.com/products/rhodamine-6g.html

$$$$

csChFnd80/10092410252D

295298  0  0  0  0  0  0  0  0999 V2000
   48.4974   39.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   50.9223   42.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7099   41.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   48.4974   42.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7099   39.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   48.4974   43.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.9223   43.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.0725   43.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0725   42.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   44.8601   41.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2850   41.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.8601   39.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.2850   44.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8601   44.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2228   42.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4352   41.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   42.4352   39.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6477   42.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.6477   39.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   41.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.4352   37.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2228   37.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   40.0104   37.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2228   39.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   35.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.4352   35.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6477   35.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6477   33.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.8601   35.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5855   35.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   37.5855   37.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.3731   37.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7979   37.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3731   39.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3731   35.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1606   35.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7979   35.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482   39.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482   37.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.7358   37.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1606   37.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5233   37.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358   39.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358   41.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5233   42.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482   42.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109   35.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5233   35.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5233   33.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358   35.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109   32.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985   35.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985   33.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860   35.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5233   30.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358   31.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.9482   30.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358   32.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.3109   31.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985   30.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985   29.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3731   29.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3731   30.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   37.5855   31.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1606   31.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5855   32.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5855   28.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7318   27.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.1012   27.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8012   28.2290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8645   29.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   32.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0104   31.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   41.2228   30.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7979   30.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4352   31.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.2228   33.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A  295
xH2O
M  END
>  <Mol_ID> (3,096)
3097

>  <Formula> (3,096)
C183H295N55O53RS2

>  <MolWeight> (3,096)
4177.7671

>  <Cat> (3,096)
P1033

>  <Name> (3,096)
Teriparatide Acetate

>  <Synonyms> (3,096)
H-Ser-Val-Ser-Glu-Ile-Gln-Leu-Met-His-Asn-Leu-Gly-Lys-His-Leu-Asn-Ser-Met-Glu-Arg-Val-Glu-Trp-Leu-Arg

>  <Target> (3,096)
5-alpha Reductase

>  <Form> (3,096)
Free Base

>  <CAS> (3,096)
52232-67-4

>  <URL> (3,096)
http://www.selleckchem.com/peptide/teriparatide-acetate.html

$$$$

csChFnd80/10092410252D

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 42 49  1  0  0  0  0
 44 45  1  0  0  0  0
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 46 56  1  0  0  0  0
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 50 52  1  0  0  0  0
 50 55  1  6  0  0  0
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 53 57  1  0  0  0  0
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 54 61  1  0  0  0  0
 55 60  1  0  0  0  0
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 60 64  1  0  0  0  0
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 62 66  1  0  0  0  0
 63 67  1  0  0  0  0
 64 68  2  0  0  0  0
 65 70  1  0  0  0  0
 66 71  2  0  0  0  0
 67 69  2  0  0  0  0
 68 69  1  0  0  0  0
 70 72  2  0  0  0  0
 71 72  1  0  0  0  0
M  END
>  <Mol_ID> (3,097)
3098

>  <Formula> (3,097)
C46H65N13O11S2

>  <MolWeight> (3,097)
1040.2188

>  <Cat> (3,097)
P1047

>  <Name> (3,097)
Felypressin Acetate

>  <Synonyms> (3,097)
H-[Cys-Phe-Phe-Gln-Asn-Cys]-Pro-Lys-Gly-NH2 

>  <Target> (3,097)
5-alpha Reductase

>  <Form> (3,097)
Free Base

>  <CAS> (3,097)
56-59-7

>  <URL> (3,097)
http://www.selleckchem.com/peptide/felypressin-acetate.html

$$$$

csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.9291    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1416    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1374    2.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5566    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841    2.5951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0996    0.2944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.4441    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1136    1.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7271   22.7354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 15 12  1  0  0  0  0
 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (3,098)
3099

>  <Formula> (3,098)
C13H15Cl2N3

>  <MolWeight> (3,098)
284.1843

>  <Cat> (3,098)
S0717

>  <Name> (3,098)
Varenicline dihydrochloride

>  <Synonyms> (3,098)
Chantix, Champix

>  <Target> (3,098)
AChR

>  <Form> (3,098)
Dihydrochloride

>  <CAS> (3,098)
866823-63-4

>  <URL> (3,098)
http://www.selleckchem.com/products/varenicline-dihydrochloride.html

$$$$

csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    2.9224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    3.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0232    3.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
M  END
>  <Mol_ID> (3,099)
3100

>  <Formula> (3,099)
C5H10N2O7P2

>  <MolWeight> (3,099)
272.089622

>  <Cat> (3,099)
S1314

>  <Name> (3,099)
Zoledronic Acid

>  <Synonyms> (3,099)
Zoledronate, CGP-4244, GP42446A, Zometa, Zomera, Aclasta, Reclast

>  <Target> (3,099)
Ras

>  <Form> (3,099)
Free Base

>  <CAS> (3,099)
118072-93-8

>  <URL> (3,099)
http://www.selleckchem.com/products/Zoledronic-Acid.html

$$$$

csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,100)
3101

>  <Formula> (3,100)
C13H17NO

>  <MolWeight> (3,100)
203.28018

>  <Cat> (3,100)
S1711

>  <Name> (3,100)
Crotamiton

>  <Synonyms> (3,100)
N/A

>  <Target> (3,100)
5-alpha Reductase

>  <Form> (3,100)
Free Base

>  <CAS> (3,100)
483-63-6

>  <URL> (3,100)
http://www.selleckchem.com/products/Crotamiton.html

$$$$

csChFnd80/10092410252D

 54 58  0  0  0  0  0  0  0  0999 V2000
    6.4157   17.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282   18.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8364   17.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446   18.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2529   17.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4611   18.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6693   17.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8775   18.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0858   17.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368   18.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   17.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   16.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   16.6012    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.2321   16.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6015   16.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3015   17.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3647   18.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   17.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   16.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   15.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   15.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3015   15.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7015   15.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5015   17.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4015   18.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3547   19.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1953   15.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4854   14.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4486   13.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7387   12.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7019   11.0737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7600   12.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6918   10.0838    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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 17  9  1  0  0  0  0
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 21 12  1  0  0  0  0
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 25 16  1  0  0  0  0
 18 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 19  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 25  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 42 48  2  0  0  0  0
 42 49  2  0  0  0  0
 42 50  1  0  0  0  0
 47 51  2  0  0  0  0
 47 52  2  0  0  0  0
 47 53  1  0  0  0  0
M  END
>  <Mol_ID> (3,101)
3102

>  <Formula> (3,101)
C43H47N2NaO6S2

>  <MolWeight> (3,101)
774.96285

>  <Cat> (3,101)
S1924

>  <Name> (3,101)
Indocyanine green

>  <Synonyms> (3,101)
Cardiogreen

>  <Target> (3,101)
Others

>  <Form> (3,101)
Free Base

>  <CAS> (3,101)
3599-32-4

>  <URL> (3,101)
http://www.selleckchem.com/products/Indocyanine-green(Cardiogreen).html

$$$$

csChFnd80/10092410252D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,102)
3103

>  <Formula> (3,102)
C18H20N2O2S

>  <MolWeight> (3,102)
328.4286

>  <Cat> (3,102)
S1997

>  <Name> (3,102)
Liranaftate

>  <Synonyms> (3,102)
M-732

>  <Target> (3,102)
Anti-infection

>  <Form> (3,102)
Free Base

>  <CAS> (3,102)
88678-31-3

>  <URL> (3,102)
http://www.selleckchem.com/products/liranaftate.html

$$$$

csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8556    2.9286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0491    2.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6336    2.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8556    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    2.9734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920    5.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    4.3828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6193    2.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5745    4.8432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1611    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4096    3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724    6.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0247    7.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8130    6.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719    1.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205    3.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6213    1.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9840    5.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 18  1  0  0  0  0
 16 27  1  6  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (3,103)
3104

>  <Formula> (3,103)
C21H28O2

>  <MolWeight> (3,103)
312.44582

>  <Cat> (3,103)
S4097

>  <Name> (3,103)
Dydrogesterone

>  <Synonyms> (3,103)
NSC 92336

>  <Target> (3,103)
Estrogen/progestogen Receptor

>  <Form> (3,103)
Free Base

>  <CAS> (3,103)
152-62-5

>  <URL> (3,103)
http://www.selleckchem.com/products/dydrogesterone.html

$$$$

csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2154    2.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4299    2.0923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6303    2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.2036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4204    4.9021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2042    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8449    4.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    4.2050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0571    2.8128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2750    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    2.8101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4883    4.2110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2759    4.9110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7006    4.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151    4.2097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1271    4.9095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3444    4.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3444    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1251    2.0962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9106    2.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    6.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988    2.1112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502    4.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3300    0.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    3.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151    5.6115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  6 21  1  6  0  0  0
  5 22  1  1  0  0  0
  1 23  1  1  0  0  0
 13 24  1  1  0  0  0
  9 25  1  1  0  0  0
 11 26  1  1  0  0  0
 16 27  1  6  0  0  0
 18 28  1  6  0  0  0
  2 29  1  6  0  0  0
 19 30  1  1  0  0  0
 17 31  1  1  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
  4 34  1  6  0  0  0
 15 35  1  1  0  0  0
M  END
>  <Mol_ID> (3,104)
3105

>  <Formula> (3,104)
C18H37N5O10

>  <MolWeight> (3,104)
483.51388

>  <Cat> (3,104)
S4383

>  <Name> (3,104)
Bekanamycin

>  <Synonyms> (3,104)
Kanamycin B

>  <Target> (3,104)
Others

>  <Form> (3,104)
Free Base

>  <CAS> (3,104)
4696-76-8

>  <URL> (3,104)
http://www.selleckchem.com/products/bekanamycin.html

$$$$

csChFnd80/10092410252D

 39 40  0  0  0  0  0  0  0  0999 V2000
    6.2700   10.8200    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4270    7.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6368    8.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547    7.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8599    6.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    5.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    6.5255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0229    6.5203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0176    7.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6316   10.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8483   10.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235   10.7274    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0575    8.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2816    7.9419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9129    8.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7042    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4869    8.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4817   10.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6926   10.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9082   10.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1178   10.7549    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.6874   12.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7094    6.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    8.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    5.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    7.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    5.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    4.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018    1.6763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    2.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621    5.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3337   10.7989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 16 23  1  0  0  0  0
 14 17  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
  9 24  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 29  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 28 35  1  0  0  0  0
 25 26  1  0  0  0  0
  8 25  1  6  0  0  0
  7 38  1  1  0  0  0
M  END
>  <Mol_ID> (3,105)
3106

>  <Formula> (3,105)
C18H16N8Na2O7S3

>  <MolWeight> (3,105)
598.54358

>  <Cat> (3,105)
S5644

>  <Name> (3,105)
Ceftriaxone Sodium

>  <Synonyms> (3,105)
N/A

>  <Target> (3,105)
Anti-infection

>  <Form> (3,105)
Sodium

>  <CAS> (3,105)
74578-69-1

>  <URL> (3,105)
http://www.selleckchem.com/products/ceftriaxone-sodium.html

$$$$

csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,106)
3107

>  <Formula> (3,106)
C18H31NO4

>  <MolWeight> (3,106)
325.44304

>  <Cat> (3,106)
S5942

>  <Name> (3,106)
Bisoprolol

>  <Synonyms> (3,106)
N/A

>  <Target> (3,106)
Adrenergic Receptor

>  <Form> (3,106)
Free Base

>  <CAS> (3,106)
66722-44-9

>  <URL> (3,106)
http://www.selleckchem.com/products/bisoprolol.html

$$$$

csChFnd80/10092410252D

 21 22  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,107)
3108

>  <Formula> (3,107)
C20H27N

>  <MolWeight> (3,107)
281.43508

>  <Cat> (3,107)
S5945

>  <Name> (3,107)
Alverine

>  <Synonyms> (3,107)
N/A

>  <Target> (3,107)
Others

>  <Form> (3,107)
Free Base

>  <CAS> (3,107)
150-59-4

>  <URL> (3,107)
http://www.selleckchem.com/products/alverine.html

$$$$

csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8273    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    7.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    5.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    7.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    5.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6880    8.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    7.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,108)
3109

>  <Formula> (3,108)
C20H23N

>  <MolWeight> (3,108)
277.40332

>  <Cat> (3,108)
S5947

>  <Name> (3,108)
Amitriptyline

>  <Synonyms> (3,108)
MK-230, N-750, Ro41575

>  <Target> (3,108)
Serotonin Transporter

>  <Form> (3,108)
Free Base

>  <CAS> (3,108)
50-48-6

>  <URL> (3,108)
http://www.selleckchem.com/products/amitriptyline.html

$$$$

csChFnd80/10092410252D

  9 10  0  0  0  0  0  0  0  0999 V2000
    2.4462    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    0.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,109)
3110

>  <Formula> (3,109)
C5H4N4

>  <MolWeight> (3,109)
120.11206

>  <Cat> (3,109)
S6359

>  <Name> (3,109)
Purine

>  <Synonyms> (3,109)
N/A

>  <Target> (3,109)
DNA/RNA Synthesis

>  <Form> (3,109)
Free Base

>  <CAS> (3,109)
120-73-0

>  <URL> (3,109)
https://www.selleckchem.com/products/purine.html

$$$$

csChFnd80/10092410252D

 16 12  0  0  0  0  0  0  0  0999 V2000
    0.3585    0.0389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.8728    2.8389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1198    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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    7.5824    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3700    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3576    5.2248    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1576    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,110)
3111

>  <Formula> (3,110)
C6H5Na3O7

>  <MolWeight> (3,110)
258.06901

>  <Cat> (3,110)
S9489

>  <Name> (3,110)
Sodium citrate

>  <Synonyms> (3,110)
N/A

>  <Target> (3,110)
Others

>  <Form> (3,110)
Free Base

>  <CAS> (3,110)
68-04-2

>  <URL> (3,110)
N/A

$$$$

csChFnd80/10092410252D

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.6373    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
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 32 36  2  0  0  0  0
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 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (3,111)
3112

>  <Formula> (3,111)
C36H42BrO2P

>  <MolWeight> (3,111)
617.595241

>  <Cat> (3,111)
S9729

>  <Name> (3,111)
Visomitin (SKQ1)

>  <Synonyms> (3,111)
N/A

>  <Target> (3,111)
Others

>  <Form> (3,111)
Free Base

>  <CAS> (3,111)
934826-68-3

>  <URL> (3,111)
http://www.selleckchem.com/products/visomitin-skq1.html

$$$$

csChFnd80/10092410252D

 36 41  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 23 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  6  0  0  0
 20 31  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,112)
3113

>  <Formula> (3,112)
C24H25N7O5

>  <MolWeight> (3,112)
491.4992

>  <Cat> (3,112)
S9779

>  <Name> (3,112)
Emavusertib (CA-4948)

>  <Synonyms> (3,112)
N/A

>  <Target> (3,112)
IRAK

>  <Form> (3,112)
Free Base

>  <CAS> (3,112)
1801344-14-8

>  <URL> (3,112)
http://www.selleckchem.com/products/ca-4948.html

$$$$

csChFnd80/10092410252D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.0369    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    3.0667    3.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    6.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2356    8.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    9.9296    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1237    4.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6346    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8086    7.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5962    9.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714    7.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089    2.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8086    9.2600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 23 17  1  0  0  0  0
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  3 28  1  0  0  0  0
 24 27  1  0  0  0  0
 26  9  1  0  0  0  0
 18  6  1  0  0  0  0
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 10  4  1  0  0  0  0
 22 15  2  0  0  0  0
 10  3  1  0  0  0  0
 27 21  1  0  0  0  0
 13 28  1  0  0  0  0
 10 16  1  0  0  0  0
 24  8  1  0  0  0  0
 14 20  1  0  0  0  0
 24 25  1  0  0  0  0
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 13  6  1  0  0  0  0
 23 21  1  0  0  0  0
 29 26  1  0  0  0  0
  8 26  1  0  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 19 12  2  0  0  0  0
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  2 20  2  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,113)
3114

>  <Formula> (3,113)
C17H29GdN4O7

>  <MolWeight> (3,113)
558.68476

>  <Cat> (3,113)
E0006

>  <Name> (3,113)
Gadoteridol

>  <Synonyms> (3,113)
ProHance, SQ-32692, Gd-HP-DO3A

>  <Target> (3,113)
Others

>  <Form> (3,113)
Free Base

>  <CAS> (3,113)
120066-54-8

>  <URL> (3,113)
http://www.selleckchem.com/products/gadoteridol.html

$$$$

csChFnd80/10092410252D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.2964    4.0750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0963    1.1713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8859    0.3426    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5295    2.9037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1251    4.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633    5.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2675    0.4044    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8632    2.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.8485    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
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 16 24  2  0  0  0  0
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 17 27  1  0  0  0  0
 18 33  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  2  0  0  0  0
 23 32  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <Mol_ID> (3,114)
3115

>  <Formula> (3,114)
C27H31N2NaO6S2

>  <MolWeight> (3,114)
566.66461

>  <Cat> (3,114)
E0007

>  <Name> (3,114)
Isosulfan Blue

>  <Synonyms> (3,114)
Lymphazurin dye

>  <Target> (3,114)
Dyes

>  <Form> (3,114)
Free Base

>  <CAS> (3,114)
68238-36-8

>  <URL> (3,114)
http://www.selleckchem.com/products/isosulfan-blue.html

$$$$

csChFnd80/10092410252D

 30 29  0  0  0  0  0  0  0  0999 V2000
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    9.6997    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6118    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,115)
3116

>  <Formula> (3,115)
C24H44O6

>  <MolWeight> (3,115)
428.60256

>  <Cat> (3,115)
E0018

>  <Name> (3,115)
Triheptanoin

>  <Synonyms> (3,115)
IND106011, UX007, Glycerol trienanthate

>  <Target> (3,115)
Others

>  <Form> (3,115)
Free Base

>  <CAS> (3,115)
620-67-7

>  <URL> (3,115)
http://www.selleckchem.com/products/triheptanoin.html

$$$$

csChFnd80/10092410252D

 26 25  0  0  0  0  0  0  0  0999 V2000
   13.3675    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    5.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 19  2  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  2  0  0  0  0
 10 24  1  0  0  0  0
 14 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,116)
3117

>  <Formula> (3,116)
C19H30ClNO5

>  <MolWeight> (3,116)
387.8982

>  <Cat> (3,116)
E0019

>  <Name> (3,116)
Dipivefrin Hydrochloride

>  <Synonyms> (3,116)
Dipivefrine,  Propine, Pivalephrine

>  <Target> (3,116)
Others

>  <Form> (3,116)
Hydrochloride

>  <CAS> (3,116)
64019-93-8

>  <URL> (3,116)
http://www.selleckchem.com/products/dipivefrin-hydrochloride.html

$$$$

csChFnd80/10092410252D

237243  0  0  0  0  0  0  0  0999 V2000
   69.7523    4.6326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   41.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   40.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8832   41.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   38.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781   35.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   34.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7853   42.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1769   38.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2832   41.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0791   39.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9728   35.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   55.3577   15.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   57.7278   10.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   62.2725   12.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   76.1019    8.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   64.6424    8.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   70.0570   13.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   74.6668   11.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   88.9312    8.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   89.4313    6.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,117)
3118

>  <Formula> (3,117)
C149H234N40O47S

>  <MolWeight> (3,117)
3369.75706

>  <Cat> (3,117)
P1203

>  <Name> (3,117)
Avexitide

>  <Synonyms> (3,117)
Exendin (9-39), Exendin-3 (9-39)

>  <Target> (3,117)
Glucagon Receptor

>  <Form> (3,117)
Free Base

>  <CAS> (3,117)
133514-43-9

>  <URL> (3,117)
http://www.selleckchem.com/products/avexitide.html

$$$$

csChFnd80/10092410252D

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    3.6374    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5378    9.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7793    6.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    6.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3761    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7883    7.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4973    8.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8692    9.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9096   10.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604    7.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
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 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
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 10 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,118)
3119

>  <Formula> (3,118)
C26H38N2O9

>  <MolWeight> (3,118)
522.58792

>  <Cat> (3,118)
S0993

>  <Name> (3,118)
Remogliflozin etabonate (GSK189075)

>  <Synonyms> (3,118)
N/A

>  <Target> (3,118)
SGLT

>  <Form> (3,118)
Free Base

>  <CAS> (3,118)
442201-24-3

>  <URL> (3,118)
http://www.selleckchem.com/products/remogliflozin-etabonate.html

$$$$

csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4200    7.4873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    6.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    8.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    6.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    2.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    6.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    5.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3262    2.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9038    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    4.7038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530    4.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5354    4.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4788    5.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1133    3.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3225    5.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    5.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
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  1 21  1  0  0  0  0
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  5 12  1  0  0  0  0
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  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  8 27  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 27  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 30  2  0  0  0  0
 22 31  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,119)
3120

>  <Formula> (3,119)
C20H27N7O3S

>  <MolWeight> (3,119)
445.53848

>  <Cat> (3,119)
S3566

>  <Name> (3,119)
Cerdulatinib (PRT062070)

>  <Synonyms> (3,119)
PRT2070

>  <Target> (3,119)
JAK

>  <Form> (3,119)
Free Base

>  <CAS> (3,119)
1198300-79-6

>  <URL> (3,119)
http://www.selleckchem.com/products/cerdulatinib.html

$$$$

csChFnd80/10092410252D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   13.3454    0.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9864    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7820    2.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776    1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765    4.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9114    2.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8542    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3454    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557    2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7820    0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  1  1  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,120)
3121

>  <Formula> (3,120)
C21H26N2O5

>  <MolWeight> (3,120)
386.44154

>  <Cat> (3,120)
S4485

>  <Name> (3,120)
Olodaterol (BI 1744)

>  <Synonyms> (3,120)
N/A

>  <Target> (3,120)
Adrenergic Receptor

>  <Form> (3,120)
Free Base

>  <CAS> (3,120)
868049-49-4

>  <URL> (3,120)
http://www.selleckchem.com/products/olodaterol-bi-1744-.html

$$$$

csChFnd80/10092410252D

 29 26  0  0  0  0  0  0  0  0999 V2000
    5.0734    7.1118    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   11.6745    7.0389    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1458    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3843    7.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0373    5.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    5.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0879    3.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3843    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5967    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5967    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  2  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,121)
3122

>  <Formula> (3,121)
C14H16K2O11S2

>  <MolWeight> (3,121)
502.59684

>  <Cat> (3,121)
S5799

>  <Name> (3,121)
Potassium guaiacolsulfonate hemihydrate

>  <Synonyms> (3,121)
Potassium Hydroxymethoxybenzenesulfonate, Sulfogaiacol

>  <Target> (3,121)
Others

>  <Form> (3,121)
Hemihydrate

>  <CAS> (3,121)
78247-49-1

>  <URL> (3,121)
http://www.selleckchem.com/products/potassium-guaiacolsulfonate-hemihydrate.html

$$$$

csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    9.7014    2.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    2.7986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (3,122)
3123

>  <Formula> (3,122)
C13H18O2

>  <MolWeight> (3,122)
206.28082

>  <Cat> (3,122)
S5899

>  <Name> (3,122)
(R)-(-)-Ibuprofen

>  <Synonyms> (3,122)
(R)-Ibuprofen

>  <Target> (3,122)
NF-¦ÊB

>  <Form> (3,122)
Free Base

>  <CAS> (3,122)
51146-57-7

>  <URL> (3,122)
http://www.selleckchem.com/products/-r-ibuprofen.html

$$$$

csChFnd80/10092410252D

 23 26  0  0  0  0  0  0  0  0999 V2000
    9.3100    6.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    4.3373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    2.9373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3379    2.2373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1255    2.9373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    4.7641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3379    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    3.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    1.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6980    1.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379    3.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  6  0  0  0
  4 22  1  6  0  0  0
  5 23  1  1  0  0  0
M  END
>  <Mol_ID> (3,123)
3124

>  <Formula> (3,123)
C18H24O2

>  <MolWeight> (3,123)
272.38196

>  <Cat> (3,123)
S5910

>  <Name> (3,123)
Alpha-Estradiol

>  <Synonyms> (3,123)
¦Á-Estradiol, 17alpha-Estradiol, Alfatradiol, Epiestradiol, Epiestrol, Alora, 17 ¦Á-E2

>  <Target> (3,123)
Estrogen/progestogen Receptor

>  <Form> (3,123)
Free Base

>  <CAS> (3,123)
57-91-0

>  <URL> (3,123)
http://www.selleckchem.com/products/alpha-estradiol.html

$$$$

csChFnd80/10092410252D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5126    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,124)
3125

>  <Formula> (3,124)
C5H11NO2S

>  <MolWeight> (3,124)
149.21134

>  <Cat> (3,124)
S5962

>  <Name> (3,124)
DL-Penicillamine

>  <Synonyms> (3,124)
DL-beta-Mercaptovaline, 3,3-Dimethyl-DL-cysteine, 3-Sulfanylvaline, Cuprimine, Depen, DL-PenA

>  <Target> (3,124)
Others

>  <Form> (3,124)
Free Base

>  <CAS> (3,124)
52-66-4

>  <URL> (3,124)
http://www.selleckchem.com/products/dl-penicillamine.html

$$$$

csChFnd80/10092410252D

 39 41  0  0  0  0  0  0  0  0999 V2000
   12.0958    2.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4688    2.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    4.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3025    4.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    6.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8876    2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7178    2.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6809    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8876    4.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5145    2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9316    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805    8.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    9.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805    6.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3025    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1340    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782   10.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3483    2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1420    4.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008   11.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   11.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5628    2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3565    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   12.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800   12.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5669    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945   13.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 21 29  1  0  0  0  0
 22 28  2  0  0  0  0
 22 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  2  0  0  0  0
 30 36  2  0  0  0  0
 31 37  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 34 39  2  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,125)
3126

>  <Formula> (3,125)
C33H38O6

>  <MolWeight> (3,125)
530.65122

>  <Cat> (3,125)
S6981

>  <Name> (3,125)
Glycerol phenylbutyrate

>  <Synonyms> (3,125)
GT4P, HPN-100M, Ravicti

>  <Target> (3,125)
Sigma Receptor

>  <Form> (3,125)
Free Base

>  <CAS> (3,125)
611168-24-2

>  <URL> (3,125)
http://www.selleckchem.com/products/glycerol-phenylbutyrate.html

$$$$

csChFnd80/10092410252D

 16 19  0  0  0  0  0  0  0  0999 V2000
    9.3311    2.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    2.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6874    2.6698    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0214    3.9162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0709    5.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284    1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (3,126)
3127

>  <Formula> (3,126)
C13H13N3

>  <MolWeight> (3,126)
211.26242

>  <Cat> (3,126)
S6985

>  <Name> (3,126)
Varenicline

>  <Synonyms> (3,126)
Chantix, Champix

>  <Target> (3,126)
AChR

>  <Form> (3,126)
Free Base

>  <CAS> (3,126)
249296-44-4

>  <URL> (3,126)
http://www.selleckchem.com/products/varenicline.html

$$$$

csChFnd80/10092410252D

  6  4  0  0  0  0  0  0  0  0999 V2000
    0.4031    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.5818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    3.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    1.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (3,127)
3128

>  <Formula> (3,127)
FeH2O4S

>  <MolWeight> (3,127)
153.92348

>  <Cat> (3,127)
S6987

>  <Name> (3,127)
Iron Dextran

>  <Synonyms> (3,127)
Fero Gradumet, Conferon, Fe dextran, INFeD

>  <Target> (3,127)
Others

>  <Form> (3,127)
Free Base

>  <CAS> (3,127)
9004-66-4

>  <URL> (3,127)
http://www.selleckchem.com/products/iron-dextran.html

$$$$

csChFnd80/10092410252D

  5  3  0  0  0  0  0  0  0  0999 V2000
    4.0069    0.0486    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,128)
3129

>  <Formula> (3,128)
C2H3NaO2

>  <MolWeight> (3,128)
82.03379

>  <Cat> (3,128)
S6991

>  <Name> (3,128)
Sodium Acetate

>  <Synonyms> (3,128)
N/A

>  <Target> (3,128)
Others

>  <Form> (3,128)
Free Base

>  <CAS> (3,128)
127-09-3

>  <URL> (3,128)
N/A

$$$$

csChFnd80/10092410252D

  3  0  0  0  0  0  0  0  0  0999 V2000
    0.7907    0.0141    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.0092    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0022    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (3,129)
3130

>  <Formula> (3,129)
CaCl2

>  <MolWeight> (3,129)
110.984

>  <Cat> (3,129)
S6992

>  <Name> (3,129)
Calcium chloride

>  <Synonyms> (3,129)
N/A

>  <Target> (3,129)
Others

>  <Form> (3,129)
Free Base

>  <CAS> (3,129)
10043-52-4

>  <URL> (3,129)
N/A

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,130)
3131

>  <Formula> (3,130)
C26H26ClN3O4

>  <MolWeight> (3,130)
479.95534

>  <Cat> (3,130)
S7647

>  <Name> (3,130)
Lucitanib (E3810) hydrochloride

>  <Synonyms> (3,130)
AL3810

>  <Target> (3,130)
VEGFR

>  <Form> (3,130)
Hydrochloride

>  <CAS> (3,130)
1058137-23-7

>  <URL> (3,130)
http://www.selleckchem.com/products/lucitanib.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,131)
3132

>  <Formula> (3,131)
C18H19F2N5O4

>  <MolWeight> (3,131)
407.3713664

>  <Cat> (3,131)
S8668

>  <Name> (3,131)
GDC-0077

>  <Synonyms> (3,131)
RG6114

>  <Target> (3,131)
PI3K

>  <Form> (3,131)
Free Base

>  <CAS> (3,131)
2060571-02-8

>  <URL> (3,131)
http://www.selleckchem.com/products/gdc-0077.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,132)
3133

>  <Formula> (3,132)
C16H20F3N5O4S

>  <MolWeight> (3,132)
435.4213096

>  <Cat> (3,132)
S9948

>  <Name> (3,132)
Danicamtiv (MYK-491)

>  <Synonyms> (3,132)
SAR 440181

>  <Target> (3,132)
Cardiac Myosin

>  <Form> (3,132)
Free Base

>  <CAS> (3,132)
1970972-74-7

>  <URL> (3,132)
http://www.selleckchem.com/products/danicamtiv-myk-491.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,133)
3134

>  <Formula> (3,133)
C11H22ClNO3

>  <MolWeight> (3,133)
251.75028

>  <Cat> (3,133)
E0160

>  <Name> (3,133)
Hexaminolevulinate hydrochloride

>  <Synonyms> (3,133)
5-Aminolevulinic acid hexyl ester hydrochloride

>  <Target> (3,133)
Others

>  <Form> (3,133)
Hydrochloride

>  <CAS> (3,133)
140898-91-5

>  <URL> (3,133)
http://www.selleckchem.com/products/hexaminolevulinate-hydrochloride.html

$$$$

csChFnd80/10092410252D

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    3.6371    4.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    5.4517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.2505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3273    1.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383    6.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9602    2.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  1  0  0  0
 16 35  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,134)
3135

>  <Formula> (3,134)
C21H18F3N3NaO5

>  <MolWeight> (3,134)
472.3696996

>  <Cat> (3,134)
E0161

>  <Name> (3,134)
Bictegravir Sodium

>  <Synonyms> (3,134)
GS-9883 Sodium

>  <Target> (3,134)
Integrase

>  <Form> (3,134)
Sodium

>  <CAS> (3,134)
1807988-02-8

>  <URL> (3,134)
http://www.selleckchem.com/products/bictegravir-sodium.html

$$$$

csChFnd80/10092410252D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.7572    1.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4086    0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    1.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    5.1750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    4.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    4.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    6.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    6.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  2  0  0  0  0
M  END
>  <Mol_ID> (3,135)
3136

>  <Formula> (3,135)
C8H14N2O4S

>  <MolWeight> (3,135)
234.27276

>  <Cat> (3,135)
E0165

>  <Name> (3,135)
Phenelzine sulfate

>  <Synonyms> (3,135)
N/A

>  <Target> (3,135)
MAO

>  <Form> (3,135)
Sulfate

>  <CAS> (3,135)
156-51-4

>  <URL> (3,135)
http://www.selleckchem.com/products/phenelzine-sulfate.html

$$$$

csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.9979    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9979    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    2.1019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5899    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3735    5.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219    6.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    2.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    5.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    5.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7830    6.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    7.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    5.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    3.2580    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  6  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,136)
3137

>  <Formula> (3,136)
C10H12N4NaO5S

>  <MolWeight> (3,136)
323.28085

>  <Cat> (3,136)
E0167

>  <Name> (3,136)
Tazobactam Sodium

>  <Synonyms> (3,136)
Tazobactam acid Sodium, Tazobactamum Sodium

>  <Target> (3,136)
¦Â-lactamase

>  <Form> (3,136)
Sodium

>  <CAS> (3,136)
89785-84-2

>  <URL> (3,136)
http://www.selleckchem.com/products/tazobactam-sodium.html

$$$$

csChFnd80/10092410252D

 36 37  0  0  0  0  0  0  0  0999 V2000
    7.1843    2.7761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0940    2.1278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1843    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5045    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    2.8349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0940    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    4.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0234    4.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3827    3.4301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    2.1572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8328    4.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8328    1.4441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9289    5.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8481    5.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7971    3.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    4.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2902    6.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    6.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6732    7.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583    7.9328    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4493    8.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340    9.2647    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3824    6.5479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1843    1.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234    3.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0149    6.5479    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.9441    9.3238    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  0  0  0
 12 21  1  1  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,137)
3138

>  <Formula> (3,137)
C22H28FNa2O8P

>  <MolWeight> (3,137)
516.4046242

>  <Cat> (3,137)
E0174

>  <Name> (3,137)
Betamethasone sodium phosphate

>  <Synonyms> (3,137)
Betamethasone 21-Phosphate Disodium Salt

>  <Target> (3,137)
Immunology & Inflammation related

>  <Form> (3,137)
Sodium phosphate

>  <CAS> (3,137)
151-73-5

>  <URL> (3,137)
http://www.selleckchem.com/products/betamethasone-sodium-phosphate.html

$$$$

csChFnd80/10092410252D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.1783    4.3615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2210    2.9887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5080    4.7905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9556    5.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142    5.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199    2.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5725    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3590    3.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932    6.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091    5.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    4.3186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8261    2.9244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0199    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011    7.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4523    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3366   10.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3025    9.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1444   12.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296   13.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3590   14.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353   13.4344    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.9770    3.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    1.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   12.2761    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2 34  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7  8  1  0  0  0  0
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  9 15  2  0  0  0  0
 11 16  1  1  0  0  0
 11 12  1  0  0  0  0
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 12 36  1  6  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
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 20 24  2  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,138)
3139

>  <Formula> (3,138)
C25H33NaO8

>  <MolWeight> (3,138)
484.51449

>  <Cat> (3,138)
E0177

>  <Name> (3,138)
Hydrocortisone sodium succinate

>  <Synonyms> (3,138)
Hydrocortisone 21-hemisuccinate sodium salt

>  <Target> (3,138)
Interleukins

>  <Form> (3,138)
Sodium succinate

>  <CAS> (3,138)
125-04-2

>  <URL> (3,138)
http://www.selleckchem.com/products/hydrocortisone-sodium-succinate.html

$$$$

csChFnd80/10092410252D

  3  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    0.6968    1.3737    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.7877    0.7438    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (3,139)
3140

>  <Formula> (3,139)
Cl2Mg

>  <MolWeight> (3,139)
95.211

>  <Cat> (3,139)
E0183

>  <Name> (3,139)
Magnesium chloride

>  <Synonyms> (3,139)
N/A

>  <Target> (3,139)
Others

>  <Form> (3,139)
Free Base

>  <CAS> (3,139)
7786-30-3

>  <URL> (3,139)
http://www.selleckchem.com/products/magnesium-chloride.html

$$$$

csChFnd80/10092410252D

 43 43  0  0  0  0  0  0  0  0999 V2000
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 38 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
A   43
E
M  END
>  <Mol_ID> (3,140)
3141

>  <Formula> (3,140)
C32H36ClNO8R

>  <MolWeight> (3,140)
598.08314

>  <Cat> (3,140)
E0361

>  <Name> (3,140)
Enclomiphene Citrate

>  <Synonyms> (3,140)
N/A

>  <Target> (3,140)
Estrogen/progestogen Receptor

>  <Form> (3,140)
Citrate

>  <CAS> (3,140)
7599-79-3

>  <URL> (3,140)
http://www.selleckchem.com/products/enclomiphene-citrate.html

$$$$

csChFnd80/10092410252D

 41 44  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,141)
3142

>  <Formula> (3,141)
C29H35ClFN7O3

>  <MolWeight> (3,141)
584.0847032

>  <Cat> (3,141)
E0368

>  <Name> (3,141)
DZD9008

>  <Synonyms> (3,141)
N/A

>  <Target> (3,141)
EGFR

>  <Form> (3,141)
Free Base

>  <CAS> (3,141)
2370013-49-1

>  <URL> (3,141)
http://www.selleckchem.com/products/dzd9008.html

$$$$

csChFnd80/10092410252D

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   12.3406    4.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1909    1.3960    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9799    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166    1.3960    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1286    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5529    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  1 15  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
 20 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  2  0  0  0  0
 33 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  2  0  0  0  0
 50 54  1  0  0  0  0
 50 55  2  0  0  0  0
 51 56  1  0  0  0  0
 51 57  2  0  0  0  0
 46 58  1  0  0  0  0
M  END
>  <Mol_ID> (3,142)
3143

>  <Formula> (3,142)
C24H32Fe3N3O28

>  <MolWeight> (3,142)
978.04918

>  <Cat> (3,142)
E0375

>  <Name> (3,142)
Ammonium ferric citrate

>  <Synonyms> (3,142)
Ferric ammonium citrate, Ammonium iron(III) citrate, Iron ammonium citrate, FerriSeltz

>  <Target> (3,142)
Ferroptosis

>  <Form> (3,142)
Citrate

>  <CAS> (3,142)
1185-57-5

>  <URL> (3,142)
http://www.selleckchem.com/products/ammonium-ferric-citrate.html

$$$$

csChFnd80/10092410252D

 78 82  0  0  0  0  0  0  0  0999 V2000
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    5.1977   13.1901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8064    5.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8492    8.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432    5.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2048   13.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6475   17.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4358   17.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   15.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    7.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   19.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0417    6.3279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7987    7.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1704   11.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    7.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2532    3.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859   15.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3417   16.5615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139   16.5423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9668    4.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1468   18.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9936   16.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9389   12.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7484   10.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   14.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   16.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633   19.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    8.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323   17.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0552   17.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8710   13.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6804   11.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   21.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2418   13.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7591   18.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    3.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   18.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 40  1  0  0  0  0
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 18 51  1  0  0  0  0
 18 60  1  0  0  0  0
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 34 38  1  0  0  0  0
 34 39  1  6  0  0  0
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 37 47  1  0  0  0  0
 39 48  1  0  0  0  0
 40 44  1  0  0  0  0
 40 46  1  1  0  0  0
 41 43  1  0  0  0  0
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 43 54  2  0  0  0  0
 46 55  1  0  0  0  0
 48 61  2  0  0  0  0
 48 62  1  0  0  0  0
 49 57  1  0  0  0  0
 49 67  1  6  0  0  0
 50 59  1  0  0  0  0
 51 53  1  0  0  0  0
 51 68  1  6  0  0  0
 52 60  1  0  0  0  0
 52 63  1  0  0  0  0
 54 64  1  0  0  0  0
 55 69  2  0  0  0  0
 56 58  1  0  0  0  0
 56 65  1  0  0  0  0
 58 66  1  0  0  0  0
 59 64  2  0  0  0  0
 61 70  1  0  0  0  0
 62 71  2  0  0  0  0
 66 72  1  0  0  0  0
 70 73  2  0  0  0  0
 71 73  1  0  0  0  0
 76 77  1  0  0  0  0
M  END
>  <Mol_ID> (3,143)
3144

>  <Formula> (3,143)
C49H68N18O9S2

>  <MolWeight> (3,143)
1117.30942

>  <Cat> (3,143)
E1002

>  <Name> (3,143)
Setmelanotide (RM-493)

>  <Synonyms> (3,143)
BIM-22493, CAM 4072

>  <Target> (3,143)
Melanocortin Receptor

>  <Form> (3,143)
Free Base

>  <CAS> (3,143)
920014-72-8

>  <URL> (3,143)
http://www.selleckchem.com/products/setmelanotide-rm-493.html

$$$$

csChFnd80/10092410252D

 32 34  0  0  0  0  0  0  0  0999 V2000
   15.7612    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9736    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6108    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    6.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    6.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4247    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 21 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 27  1  0  0  0  0
 19 20  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,144)
3145

>  <Formula> (3,144)
C19H20N8O5

>  <MolWeight> (3,144)
440.4127

>  <Cat> (3,144)
E1003

>  <Name> (3,144)
Aminopterin

>  <Synonyms> (3,144)
4-amino Folic Acid, 4-amino PGA, 4-Aminofolic acid, 4-Aminopteroylglutamic acid, Aminopteroylglutamic

>  <Target> (3,144)
DHFR

>  <Form> (3,144)
Free Base

>  <CAS> (3,144)
54-62-6

>  <URL> (3,144)
http://www.selleckchem.com/products/aminopterin.html

$$$$

csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  1  0  0  0
  2 12  1  1  0  0  0
  1 13  1  6  0  0  0
  3 14  1  6  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,145)
3146

>  <Formula> (3,145)
C10H21NO4

>  <MolWeight> (3,145)
219.27804

>  <Cat> (3,145)
E1029

>  <Name> (3,145)
Miglustat

>  <Synonyms> (3,145)
Zavesca, N©\butyldeoxynojirimycin, OGT 918

>  <Target> (3,145)
Others

>  <Form> (3,145)
Free Base

>  <CAS> (3,145)
72599-27-0

>  <URL> (3,145)
http://www.selleckchem.com/products/miglustat.html

$$$$

csChFnd80/10092410252D

  1  0  0  0  0  0  0  0  0  0999 V2000
  236.7750 -169.8500    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No Structure
M  END
>  <Mol_ID> (3,146)
3147

>  <Formula> (3,146)
R

>  <Cat> (3,146)
P1092

>  <Name> (3,146)
Abaloparatide (BA058)

>  <Synonyms> (3,146)
BIM-44058, ITM-058

>  <Target> (3,146)
Parathyroid Hormone Receptor

>  <Form> (3,146)
Free Base

>  <CAS> (3,146)
247062-33-5 (acetate)

>  <URL> (3,146)
http://www.selleckchem.com/products/abaloparatide-ba058.html

$$$$

csChFnd80/10092410252D

 43 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   18.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    9.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   18.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2928   15.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4431   11.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0804   17.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8680   11.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8794    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6669    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170    8.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045    6.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   15.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6555   16.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5066   15.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8680   14.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8680   15.6353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6555   13.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   13.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5066   11.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0804   16.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6555   12.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4545    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4545    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6669    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921    8.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045    7.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  2  0  0  0  0
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  5 33  2  0  0  0  0
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 22 14  1  6  0  0  0
 15 23  1  0  0  0  0
 26 16  1  1  0  0  0
 29 17  1  6  0  0  0
 39 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
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 26 33  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 37  1  0  0  0  0
 30 38  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,147)
3148

>  <Formula> (3,147)
C25H45N5O13

>  <MolWeight> (3,147)
623.6505

>  <Cat> (3,147)
P1104

>  <Name> (3,147)
Glatiramer acetate

>  <Synonyms> (3,147)
N/A

>  <Target> (3,147)
Immunology & Inflammation related

>  <Form> (3,147)
Acetate

>  <CAS> (3,147)
147245-92-9

>  <URL> (3,147)
http://www.selleckchem.com/products/glatiramer-acetate.html

$$$$

csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.5395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1726    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 19 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 19  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,148)
3149

>  <Formula> (3,148)
C19H15Cl3N2O5S

>  <MolWeight> (3,148)
489.7568

>  <Cat> (3,148)
S0874

>  <Name> (3,148)
Vonafexor (EYP001)

>  <Synonyms> (3,148)
PLX007

>  <Target> (3,148)
FXR

>  <Form> (3,148)
Free Base

>  <CAS> (3,148)
1192171-69-9

>  <URL> (3,148)
http://www.selleckchem.com/products/vonafexor.html

$$$$

csChFnd80/10092410252D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
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 11 15  1  0  0  0  0
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 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
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 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,149)
3150

>  <Formula> (3,149)
C18H22N2

>  <MolWeight> (3,149)
266.38068

>  <Cat> (3,149)
S0897

>  <Name> (3,149)
Cyclizine

>  <Synonyms> (3,149)
N/A

>  <Target> (3,149)
Histamine Receptor

>  <Form> (3,149)
Free Base

>  <CAS> (3,149)
82-92-8

>  <URL> (3,149)
http://www.selleckchem.com/products/cyclizine.html

$$$$

csChFnd80/10092410252D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   10.9168    7.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9831    6.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4707    4.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0707    7.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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3151

>  <Formula> (3,150)
C21H17F4N2O7P

>  <MolWeight> (3,150)
516.3362538

>  <Cat> (3,150)
S1335

>  <Name> (3,150)
VX-150

>  <Synonyms> (3,150)
EOS-62073

>  <Target> (3,150)
Sodium Channel

>  <Form> (3,150)
Free Base

>  <CAS> (3,150)
1793080-72-4

>  <URL> (3,150)
http://www.selleckchem.com/products/vx-150.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,151)
3152

>  <Formula> (3,151)
C18H27NO2

>  <MolWeight> (3,151)
289.41248

>  <Cat> (3,151)
S2963

>  <Name> (3,151)
WS-12

>  <Synonyms> (3,151)
N/A

>  <Target> (3,151)
TRP Channel

>  <Form> (3,151)
Free Base

>  <CAS> (3,151)
68489-09-8

>  <URL> (3,151)
http://www.selleckchem.com/products/ws-12.html

$$$$

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>  <Mol_ID> (3,152)
3153

>  <Formula> (3,152)
C26H29N5O3S

>  <MolWeight> (3,152)
491.60516

>  <Cat> (3,152)
S6694

>  <Name> (3,152)
Grapiprant (CJ-023,423)

>  <Synonyms> (3,152)
AT-001, AAT-007, RQ-00000007, CJ-23423

>  <Target> (3,152)
Prostaglandin Receptor

>  <Form> (3,152)
Free Base

>  <CAS> (3,152)
415903-37-6

>  <URL> (3,152)
http://www.selleckchem.com/products/grapiprant-cj-023423.html

$$$$

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>  <Mol_ID> (3,153)
3154

>  <Formula> (3,153)
C27H23FN4O4S

>  <MolWeight> (3,153)
518.5593232

>  <Cat> (3,153)
S6764

>  <Name> (3,153)
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>  <Synonyms> (3,153)
N/A

>  <Target> (3,153)
VEGFR

>  <Form> (3,153)
Free Base

>  <CAS> (3,153)
1190836-34-0

>  <URL> (3,153)
http://www.selleckchem.com/products/tas-115.html

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M  END
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3155

>  <Formula> (3,154)
C27H34I2N4

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>  <Cat> (3,154)
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Propidium Iodide

>  <Synonyms> (3,154)
PI

>  <Target> (3,154)
Dyes

>  <Form> (3,154)
Free Base

>  <CAS> (3,154)
25535-16-4

>  <URL> (3,154)
http://www.selleckchem.com/products/propidium-iodide.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,155)
3156

>  <Formula> (3,155)
C21H31N7O

>  <MolWeight> (3,155)
397.51714

>  <Cat> (3,155)
S7371

>  <Name> (3,155)
Fadraciclib (CYC065)

>  <Synonyms> (3,155)
N/A

>  <Target> (3,155)
CDK

>  <Form> (3,155)
Free Base

>  <CAS> (3,155)
1070790-89-4

>  <URL> (3,155)
http://www.selleckchem.com/products/fadraciclib.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,156)
3157

>  <Formula> (3,156)
C19H17NO5S

>  <MolWeight> (3,156)
371.40698

>  <Cat> (3,156)
S7454

>  <Name> (3,156)
Azemiglitazone (MSDC-0602)

>  <Synonyms> (3,156)
N/A

>  <Target> (3,156)
Others

>  <Form> (3,156)
Free Base

>  <CAS> (3,156)
1133819-87-0

>  <URL> (3,156)
http://www.selleckchem.com/products/azemiglitazone-msdc-0602.html

$$$$

csChFnd80/10092410252D

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3158

>  <Formula> (3,157)
C38H50N6O5

>  <MolWeight> (3,157)
670.8408

>  <Cat> (3,157)
S9625

>  <Name> (3,157)
Saquinavir (Ro 31-8959)

>  <Synonyms> (3,157)
N/A

>  <Target> (3,157)
HIV Protease

>  <Form> (3,157)
Free Base

>  <CAS> (3,157)
127779-20-8

>  <URL> (3,157)
http://www.selleckchem.com/products/saquinavir.html

$$$$

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M  END
>  <Mol_ID> (3,158)
3159

>  <Formula> (3,158)
C12H25N3O2

>  <MolWeight> (3,158)
243.3458

>  <Cat> (3,158)
S9848

>  <Name> (3,158)
LM11A-31

>  <Synonyms> (3,158)
N/A

>  <Target> (3,158)
Others

>  <Form> (3,158)
Free Base

>  <CAS> (3,158)
289475-77-0

>  <URL> (3,158)
http://www.selleckchem.com/products/lm11a-31.html

$$$$

csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,159)
3160

>  <Formula> (3,159)
C6H14ClN5

>  <MolWeight> (3,159)
191.66186

>  <Cat> (3,159)
S9925

>  <Name> (3,159)
Imeglimin (EMD 387008) Hydrochloride

>  <Synonyms> (3,159)
PXL 008 Hydrochloride, RVT-1501 Hydrochloride, IMEG Hydrochloride

>  <Target> (3,159)
Others

>  <Form> (3,159)
Hydrochloride

>  <CAS> (3,159)
775351-61-6

>  <URL> (3,159)
http://www.selleckchem.com/products/imeglimin-emd-387008-hydrochloride.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,160)
3161

>  <Formula> (3,160)
C50H73N15O11

>  <MolWeight> (3,160)
1060.20852

>  <Cat> (3,160)
E0037

>  <Name> (3,160)
Bradykinin

>  <Synonyms> (3,160)
N/A

>  <Target> (3,160)
Others

>  <Form> (3,160)
Free Base

>  <CAS> (3,160)
58-82-2

>  <URL> (3,160)
http://www.selleckchem.com/products/bradykinin.html

$$$$

csChFnd80/10092410252D

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 50 55  1  0  0  0  0
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 70 77  1  6  0  0  0
M  END
>  <Mol_ID> (3,161)
3162

>  <Formula> (3,161)
C42H70O35

>  <MolWeight> (3,161)
1134.9842

>  <Cat> (3,161)
E0046

>  <Name> (3,161)
¦Â-Cyclodextrin

>  <Synonyms> (3,161)
¦Â-CD, Beta-Cyclodextrin

>  <Target> (3,161)
Others

>  <Form> (3,161)
Free Base

>  <CAS> (3,161)
7585-39-9

>  <URL> (3,161)
http://www.selleckchem.com/products/beta-cyclodextrin.html

$$$$

csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
   15.8569    4.8998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8567    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6444    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0692    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2816    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0070    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2195    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,162)
3163

>  <Formula> (3,162)
C27H20ClN3O2

>  <MolWeight> (3,162)
453.9196

>  <Cat> (3,162)
E0047

>  <Name> (3,162)
Vodobatinib (K0706)

>  <Synonyms> (3,162)
SCO-088, SUN K706, SUN-K0706

>  <Target> (3,162)
Bcr-Abl

>  <Form> (3,162)
Free Base

>  <CAS> (3,162)
1388803-90-4

>  <URL> (3,162)
http://www.selleckchem.com/products/vodobatinib.html

$$$$

csChFnd80/10092410252D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   18.0469    9.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2548    7.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6407    2.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5991    8.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 32  1  0  0  0  0
  9 28  1  0  0  0  0
  9 31  1  0  0  0  0
 10 33  1  0  0  0  0
 10 35  1  0  0  0  0
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 13 15  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  2  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
>  <Mol_ID> (3,163)
3164

>  <Formula> (3,163)
C27H36N6O4

>  <MolWeight> (3,163)
508.61254

>  <Cat> (3,163)
E0049

>  <Name> (3,163)
Pizuglanstat (TAS-205)

>  <Synonyms> (3,163)
N/A

>  <Target> (3,163)
PGDS

>  <Form> (3,163)
Free Base

>  <CAS> (3,163)
1244967-98-3

>  <URL> (3,163)
http://www.selleckchem.com/products/pizuglanstat.html

$$$$

csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,164)
3165

>  <Formula> (3,164)
C27H27N5O3

>  <MolWeight> (3,164)
469.53498

>  <Cat> (3,164)
E0050

>  <Name> (3,164)
Seralutinib (GB002)

>  <Synonyms> (3,164)
PK10571

>  <Target> (3,164)
PDGFR

>  <Form> (3,164)
Free Base

>  <CAS> (3,164)
1619931-27-9

>  <URL> (3,164)
http://www.selleckchem.com/products/seralutinib-pk10571.html

$$$$

csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,165)
3166

>  <Formula> (3,165)
C20H19F2N3O3

>  <MolWeight> (3,165)
387.3799664

>  <Cat> (3,165)
E0054

>  <Name> (3,165)
Tegoprazan

>  <Synonyms> (3,165)
CJ-12420, IN-A001, K-CAB, LXI-15028, RQ-00000004

>  <Target> (3,165)
ATPase

>  <Form> (3,165)
Free Base

>  <CAS> (3,165)
942195-55-3

>  <URL> (3,165)
http://www.selleckchem.com/products/tegoprazan.html

$$$$

csChFnd80/10092410252D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,166)
3167

>  <Formula> (3,166)
C15H23Cl2N3O

>  <MolWeight> (3,166)
332.26862

>  <Cat> (3,166)
E0076

>  <Name> (3,166)
Simufilam dihydrochloride

>  <Synonyms> (3,166)
PTI-125 dihydrochloride

>  <Target> (3,166)
Others

>  <Form> (3,166)
Dihydrochloride

>  <CAS> (3,166)
2480226-06-8

>  <URL> (3,166)
http://www.selleckchem.com/products/simufilam-dihydrochloride.html

$$$$

csChFnd80/10092410252D

 33 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,167)
3169

>  <Formula> (3,167)
C18H19F8N5O2

>  <MolWeight> (3,167)
489.3629856

>  <Cat> (3,167)
E0122

>  <Name> (3,167)
Gemigliptin

>  <Synonyms> (3,167)
Zemiglo, LC15-0444

>  <Target> (3,167)
DPP-4

>  <Form> (3,167)
Free Base

>  <CAS> (3,167)
911637-19-9

>  <URL> (3,167)
http://www.selleckchem.com/products/gemigliptin.html

$$$$

csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 11  6  1  6  0  0  0
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  8 28  1  0  0  0  0
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 10 13  1  0  0  0  0
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 28 32  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,168)
3170

>  <Formula> (3,168)
C24H29ClO7

>  <MolWeight> (3,168)
464.93586

>  <Cat> (3,168)
E0141

>  <Name> (3,168)
Bexgliflozin (EGT1442)

>  <Synonyms> (3,168)
EGT-0001442, THR-1442

>  <Target> (3,168)
SGLT

>  <Form> (3,168)
Free Base

>  <CAS> (3,168)
1118567-05-7

>  <URL> (3,168)
http://www.selleckchem.com/products/bexgliflozin-egt1442.html

$$$$

csChFnd80/10092410252D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.4047    7.6678    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3078    3.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4873    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 15  3  1  1  0  0  0
  4 22  1  0  0  0  0
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  7  9  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,169)
3171

>  <Formula> (3,169)
C20H32ClNO4

>  <MolWeight> (3,169)
385.92538

>  <Cat> (3,169)
E0144

>  <Name> (3,169)
Vernakalant (RSD1235) Hydrochloride

>  <Synonyms> (3,169)
MK-6621

>  <Target> (3,169)
Potassium Channel

>  <Form> (3,169)
Hydrochloride

>  <CAS> (3,169)
748810-28-8

>  <URL> (3,169)
http://www.selleckchem.com/products/vernakalant-rsd1235-hydrochloride.html

$$$$

csChFnd80/10092410252D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2748    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,170)
3172

>  <Formula> (3,170)
C12H20O2

>  <MolWeight> (3,170)
196.286

>  <Cat> (3,170)
E0148

>  <Name> (3,170)
Linalyl Acetate

>  <Synonyms> (3,170)
Bergamiol, Bergamol, Linalool acetate

>  <Target> (3,170)
Immunology & Inflammation related

>  <Form> (3,170)
Free Base

>  <CAS> (3,170)
115-95-7

>  <URL> (3,170)
http://www.selleckchem.com/products/linalyl-acetate.html

$$$$

csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9944    2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2796    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (3,171)
3173

>  <Formula> (3,171)
C9H14N4O3

>  <MolWeight> (3,171)
226.23246

>  <Cat> (3,171)
E0149

>  <Name> (3,171)
Papain

>  <Synonyms> (3,171)
papaya proteinase I

>  <Target> (3,171)
Others

>  <Form> (3,171)
Free Base

>  <CAS> (3,171)
9001-73-4

>  <URL> (3,171)
http://www.selleckchem.com/products/papain.html

$$$$

csChFnd80/10092410252D

  2  0  0  0  0  0  0  0  0  0999 V2000
    1.4000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (3,172)
3174

>  <Formula> (3,172)
ClLi

>  <MolWeight> (3,172)
42.394

>  <Cat> (3,172)
E0153

>  <Name> (3,172)
Lithium Chloride

>  <Synonyms> (3,172)
LiCl

>  <Target> (3,172)
Antiviral

>  <Form> (3,172)
Free Base

>  <CAS> (3,172)
7447-41-8

>  <URL> (3,172)
http://www.selleckchem.com/products/lithium-chloride.html

$$$$

csChFnd80/10092410252D

 36 38  0  0  0  0  0  0  0  0999 V2000
   16.0945   11.2419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8994   12.8613    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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   16.3832    9.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6800    6.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1150    7.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  3  1  6  0  0  0
 21  4  1  6  0  0  0
 30  5  1  6  0  0  0
  6 34  2  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
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 11 25  1  1  0  0  0
 12 13  1  0  0  0  0
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 13 21  1  6  0  0  0
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 15 24  1  0  0  0  0
 15 28  1  1  0  0  0
 16 22  1  0  0  0  0
 16 26  1  1  0  0  0
 17 18  1  0  0  0  0
 19 23  1  6  0  0  0
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 29  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  6  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,173)
3175

>  <Formula> (3,173)
C26H44NNaO7S

>  <MolWeight> (3,173)
537.68483

>  <Cat> (3,173)
E0154

>  <Name> (3,173)
Taurocholic acid sodium salt

>  <Synonyms> (3,173)
Sodium Taurocholate, TANa

>  <Target> (3,173)
Others

>  <Form> (3,173)
Sodium salt

>  <CAS> (3,173)
145-42-6

>  <URL> (3,173)
http://www.selleckchem.com/products/taurocholic-acid-sodium-salt.html

$$$$

csChFnd80/10092410252D

  4  3  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <Mol_ID> (3,174)
3176

>  <Formula> (3,174)
C2H5NS

>  <MolWeight> (3,174)
75.1328

>  <Cat> (3,174)
E0156

>  <Name> (3,174)
Thioacetamide

>  <Synonyms> (3,174)
TAA

>  <Target> (3,174)
Others

>  <Form> (3,174)
Free Base

>  <CAS> (3,174)
62-55-5

>  <URL> (3,174)
http://www.selleckchem.com/products/thioacetamide.html

$$$$

csChFnd80/10092410252D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.5061    6.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8755    6.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,175)
3177

>  <Formula> (3,175)
C25H28ClN3O2

>  <MolWeight> (3,175)
437.96172

>  <Cat> (3,175)
S0007

>  <Name> (3,175)
RO 5028442 (RG7713)

>  <Synonyms> (3,175)
N/A

>  <Target> (3,175)
Others

>  <Form> (3,175)
free base

>  <CAS> (3,175)
920022-47-5

>  <URL> (3,175)
http://www.selleckchem.com/products/ro-5028442-rg7713.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,176)
3178

>  <Formula> (3,176)
C27H31ClN2O2

>  <MolWeight> (3,176)
451.00024

>  <Cat> (3,176)
S0009

>  <Name> (3,176)
Asimadoline hydrochloride

>  <Synonyms> (3,176)
EMD-61753 hydrochloride

>  <Target> (3,176)
Others

>  <Form> (3,176)
hydrochloride

>  <CAS> (3,176)
185951-07-9

>  <URL> (3,176)
http://www.selleckchem.com/products/asimadoline.html

$$$$

csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,177)
3179

>  <Formula> (3,177)
C22H22N2O6

>  <MolWeight> (3,177)
410.41988

>  <Cat> (3,177)
S0017

>  <Name> (3,177)
Lu-135252

>  <Synonyms> (3,177)
Darusentan, HMR-4005

>  <Target> (3,177)
Others

>  <Form> (3,177)
free base

>  <CAS> (3,177)
171714-84-4

>  <URL> (3,177)
http://www.selleckchem.com/products/lu-135252.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,178)
3180

>  <Formula> (3,178)
C29H33ClN6

>  <MolWeight> (3,178)
501.06552

>  <Cat> (3,178)
S9892

>  <Name> (3,178)
HM43239

>  <Synonyms> (3,178)
N/A

>  <Target> (3,178)
FLT3

>  <Form> (3,178)
free base

>  <CAS> (3,178)
2569527-64-4

>  <URL> (3,178)
http://www.selleckchem.com/products/hm43239.html

$$$$

csChFnd80/10092410252D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,179)
3181

>  <Formula> (3,179)
C23H23FN4O2

>  <MolWeight> (3,179)
406.4527232

>  <Cat> (3,179)
S9893

>  <Name> (3,179)
Venadaparib(IDX-1197)

>  <Target> (3,179)
PARP

>  <Form> (3,179)
free base

>  <CAS> (3,179)
1681017-83-3

>  <URL> (3,179)
http://www.selleckchem.com/products/venadaparib-idx-1197.html

$$$$

csChFnd80/10092410252D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,180)
3182

>  <Formula> (3,180)
C19H16KNO5S

>  <MolWeight> (3,180)
409.49734

>  <Cat> (3,180)
S9951

>  <Name> (3,180)
MSDC-0602K Potassium

>  <Synonyms> (3,180)
N/A

>  <Target> (3,180)
Mitochondrial pyruva

>  <Form> (3,180)
potassium salt

>  <CAS> (3,180)
1314533-27-1

>  <URL> (3,180)
http://www.selleckchem.com/products/msdc-0602k-potassium.html

$$$$

csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 10 19  2  0  0  0  0
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 14 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
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M  END
>  <Mol_ID> (3,181)
3183

>  <Formula> (3,181)
C21H22N2O3

>  <MolWeight> (3,181)
350.41098

>  <Cat> (3,181)
S9963

>  <Name> (3,181)
paquinimod

>  <Synonyms> (3,181)
ABR 25757

>  <Target> (3,181)
SARS-CoV

>  <Form> (3,181)
free base

>  <CAS> (3,181)
248282-01-1

>  <URL> (3,181)
http://www.selleckchem.com/products/paquinimod.html

$$$$

csChFnd80/10092410252D

 41 45  0  0  0  0  0  0  0  0999 V2000
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 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (3,182)
3184

>  <Formula> (3,182)
C29H29F3N8O

>  <MolWeight> (3,182)
562.5887696

>  <Cat> (3,182)
S9973

>  <Name> (3,182)
Flumatinib (HH-GV-678)

>  <Synonyms> (3,182)
HH-GV678

>  <Target> (3,182)
Bcr-Abl

>  <Form> (3,182)
free base

>  <CAS> (3,182)
895519-90-1

>  <URL> (3,182)
http://www.selleckchem.com/products/flumatinib-hh-gv-678.html

$$$$

csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
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    7.2852    0.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321    6.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8828    9.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    7.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143    9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   10.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    3.2916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2778    4.5040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2085    3.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    4.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.9894    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    0.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1220    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9757    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    1.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 19  2  1  1  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
 21  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 22 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 18 29  1  1  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,183)
3185

>  <Formula> (3,183)
C18H26FN3O6

>  <MolWeight> (3,183)
399.4139432

>  <Cat> (3,183)
E0097

>  <Name> (3,183)
Mericitabine

>  <Synonyms> (3,183)
RG 7128, R-7128, PSI 6130 diisobutyrate

>  <Target> (3,183)
DNA/RNA Synthesis

>  <Form> (3,183)
free base

>  <CAS> (3,183)
940908-79-2

>  <URL> (3,183)
http://www.selleckchem.com/products/mericitabine.html

$$$$

csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7614    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,184)
3186

>  <Formula> (3,184)
C22H25N3

>  <MolWeight> (3,184)
331.454

>  <Cat> (3,184)
E0104

>  <Name> (3,184)
Centhaquin

>  <Synonyms> (3,184)
Centhaquine, PMZ-2010

>  <Target> (3,184)
Others

>  <Form> (3,184)
free base

>  <CAS> (3,184)
57961-90-7

>  <URL> (3,184)
http://www.selleckchem.com/products/centhaquin.html

$$$$

csChFnd80/10092410252D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.9961    4.1922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    3.2708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3653    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4769    3.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1980    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  6  0  0  0
  4  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,185)
3187

>  <Formula> (3,185)
C11H11NO4S

>  <MolWeight> (3,185)
253.27434

>  <Cat> (3,185)
E0117

>  <Name> (3,185)
Deferitrin

>  <Synonyms> (3,185)
GT-56-252

>  <Target> (3,185)
Others

>  <Form> (3,185)
free base

>  <CAS> (3,185)
239101-33-8

>  <URL> (3,185)
http://www.selleckchem.com/products/deferitrin.html

$$$$

csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
  7 10  1  0  0  0  0
  3 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 14 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 13  1  6  0  0  0
  9 13  1  0  0  0  0
  6 21  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,186)
3188

>  <Formula> (3,186)
C15H20Cl2N2O3

>  <MolWeight> (3,186)
347.2369

>  <Cat> (3,186)
E0125

>  <Name> (3,186)
Raclopride

>  <Target> (3,186)
Dopamine Receptor

>  <Form> (3,186)
free base

>  <CAS> (3,186)
84225-95-6

>  <URL> (3,186)
http://www.selleckchem.com/products/raclopride.html

$$$$

csChFnd80/10092410252D

 24 22  0  0  0  0  0  0  0  0999 V2000
    1.3936    3.4531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2150    4.5649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1783    2.2762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    5.6803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6208    4.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,187)
3189

>  <Formula> (3,187)
C12H24O12

>  <MolWeight> (3,187)
360.31176

>  <Cat> (3,187)
E0190

>  <Name> (3,187)
Invert sugar

>  <Synonyms> (3,187)
N/A

>  <Target> (3,187)
Others

>  <Form> (3,187)
free base

>  <CAS> (3,187)
8013-17-0

>  <URL> (3,187)
http://www.selleckchem.com/products/invert-sugar.html

$$$$

csChFnd80/10092410252D

 34 35  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3364    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3364    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  6  0  0  0
 14 26  1  6  0  0  0
  1 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 29  1  0  0  0  0
  1 30  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,188)
3190

>  <Formula> (3,188)
C31H52O3

>  <MolWeight> (3,188)
472.74278

>  <Cat> (3,188)
E0191

>  <Name> (3,188)
DL-¦Á-tocopherol acetate

>  <Synonyms> (3,188)
DL-Alpha-tocopherol acetate, Vitamin E acetate

>  <Target> (3,188)
Others

>  <Form> (3,188)
free base

>  <CAS> (3,188)
52225-20-4

>  <URL> (3,188)
http://www.selleckchem.com/products/dl-alpha-tocopherol-acetate.html

$$$$

csChFnd80/10092410252D

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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  3  8  1  6  0  0  0
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  9 15  2  0  0  0  0
  3 16  1  0  0  0  0
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  2 19  1  0  0  0  0
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 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 25 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 32  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 27 36  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 34 44  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (3,189)
3191

>  <Formula> (3,189)
C32H34Cl2O9

>  <MolWeight> (3,189)
633.51296

>  <Cat> (3,189)
E0193

>  <Name> (3,189)
Mometasone Furoate Hydrate

>  <Synonyms> (3,189)
SCH 32088 hydrate

>  <Target> (3,189)
Immunology & Inflamm

>  <Form> (3,189)
Monohydrate

>  <CAS> (3,189)
141646-00-6

>  <URL> (3,189)
http://www.selleckchem.com/products/mometasone-furoate-hydrate.html

$$$$

csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  7  4  1  6  0  0  0
  1  8  1  1  0  0  0
  9  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  1  7  1  0  0  0  0
  3 11  1  0  0  0  0
 11 10  1  0  0  0  0
 11  5  1  1  0  0  0
M  END
>  <Mol_ID> (3,190)
3192

>  <Formula> (3,190)
C6H12O5

>  <MolWeight> (3,190)
164.15648

>  <Cat> (3,190)
E0245

>  <Name> (3,190)
Rhamnose

>  <Target> (3,190)
Others

>  <Form> (3,190)
free base

>  <CAS> (3,190)
3615-41-6

>  <URL> (3,190)
http://www.selleckchem.com/products/rhamnose.html

$$$$

csChFnd80/10092410252D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0619    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (3,191)
3193

>  <Formula> (3,191)
C13H16F3NO2

>  <MolWeight> (3,191)
275.2668496

>  <Cat> (3,191)
S0026

>  <Name> (3,191)
GET-73

>  <Synonyms> (3,191)
Gamma hydroxybutyric acid analogue, GET 73, GHB analogue

>  <Target> (3,191)
Others

>  <Form> (3,191)
free base

>  <CAS> (3,191)
202402-01-5

>  <URL> (3,191)
http://www.selleckchem.com/products/get-73.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,192)
3194

>  <Formula> (3,192)
C24H22N4O5S

>  <MolWeight> (3,192)
478.52028

>  <Cat> (3,192)
S0111

>  <Name> (3,192)
Taprenepag

>  <Synonyms> (3,192)
CP-544326

>  <Target> (3,192)
Others

>  <Form> (3,192)
free base

>  <CAS> (3,192)
752187-80-7

>  <URL> (3,192)
http://www.selleckchem.com/products/cp544326.html

$$$$

csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,193)
3195

>  <Formula> (3,193)
C26H24N4O5

>  <MolWeight> (3,193)
472.49256

>  <Cat> (3,193)
S0190

>  <Name> (3,193)
Lotamilast (RVT-501)

>  <Synonyms> (3,193)
E6005

>  <Target> (3,193)
Others

>  <Form> (3,193)
free base

>  <CAS> (3,193)
947620-48-6

>  <URL> (3,193)
http://www.selleckchem.com/products/e6005.html

$$$$

csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,194)
3196

>  <Formula> (3,194)
C24H32ClNO3

>  <MolWeight> (3,194)
417.96878

>  <Cat> (3,194)
S0318

>  <Name> (3,194)
Ansofaxine hydrochloride

>  <Synonyms> (3,194)
LY03005, LPM570065

>  <Target> (3,194)
Others

>  <Form> (3,194)
hydrochloride

>  <CAS> (3,194)
916918-84-8

>  <URL> (3,194)
http://www.selleckchem.com/products/ansofaxine-hydrochloride.html

$$$$

csChFnd80/10092410252D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,195)
3197

>  <Formula> (3,195)
C11H15Cl2N5

>  <MolWeight> (3,195)
288.1763

>  <Cat> (3,195)
S0320

>  <Name> (3,195)
Cycloguanil hydrochloride

>  <Target> (3,195)
DHFR

>  <Form> (3,195)
hydrochloride

>  <CAS> (3,195)
152-53-4

>  <URL> (3,195)
http://www.selleckchem.com/products/cycloguanil-hydrochloride.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,196)
3198

>  <Formula> (3,196)
C19H15NO3S

>  <MolWeight> (3,196)
337.3923

>  <Cat> (3,196)
S0418

>  <Name> (3,196)
Ezutromid

>  <Synonyms> (3,196)
SMT C1100, BMN 195, VOX-C1100

>  <Target> (3,196)
P450 (e.g. CYP17)

>  <Form> (3,196)
free base

>  <CAS> (3,196)
945531-77-1

>  <URL> (3,196)
http://www.selleckchem.com/products/ezutromid.html

$$$$

csChFnd80/10092410252D

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   10.9118    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,197)
3199

>  <Formula> (3,197)
C14H17FN2O2

>  <MolWeight> (3,197)
264.2953832

>  <Cat> (3,197)
S0535

>  <Name> (3,197)
FK962

>  <Synonyms> (3,197)
N/A

>  <Target> (3,197)
Others

>  <Form> (3,197)
free base

>  <CAS> (3,197)
283167-06-6

>  <URL> (3,197)
http://www.selleckchem.com/products/fk962.html

$$$$

csChFnd80/10092410252D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
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  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,198)
3200

>  <Formula> (3,198)
C13H14N2O3

>  <MolWeight> (3,198)
246.26186

>  <Cat> (3,198)
S0730

>  <Name> (3,198)
(Rac)-Antineoplaston A10

>  <Synonyms> (3,198)
N/A

>  <Target> (3,198)
Ras

>  <Form> (3,198)
free base

>  <CAS> (3,198)
77658-84-5

>  <URL> (3,198)
http://www.selleckchem.com/products/-rac--antineoplaston-a10.html

$$$$

csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.2858    4.2346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3954    5.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2707    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0593    2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9066    6.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2355    5.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637    7.0185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8687    3.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5051    7.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  6  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 22  2  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  6  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,199)
3201

>  <Formula> (3,199)
C23H28N2O4

>  <MolWeight> (3,199)
396.47942

>  <Cat> (3,199)
S0846

>  <Name> (3,199)
Euquinine

>  <Synonyms> (3,199)
N/A

>  <Target> (3,199)
Others

>  <Form> (3,199)
free base

>  <CAS> (3,199)
83-75-0

>  <URL> (3,199)
http://www.selleckchem.com/products/euquinine.html

$$$$

csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
   13.3252    3.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1102    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882    2.8424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0551    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    4.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6111    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 15 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,200)
3202

>  <Formula> (3,200)
C22H38N2

>  <MolWeight> (3,200)
330.55052

>  <Cat> (3,200)
S1265

>  <Name> (3,200)
SQ109

>  <Target> (3,200)
Parasite

>  <Form> (3,200)
free base

>  <CAS> (3,200)
502487-67-4

>  <URL> (3,200)
http://www.selleckchem.com/products/sq109.html

$$$$

csChFnd80/10092410252D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,201)
3203

>  <Formula> (3,201)
C16H16ClNO3

>  <MolWeight> (3,201)
305.75614

>  <Cat> (3,201)
S2089

>  <Name> (3,201)
Fenoldopam

>  <Synonyms> (3,201)
SKF 82526

>  <Target> (3,201)
Dopamine Receptor

>  <Form> (3,201)
free base

>  <CAS> (3,201)
67227-56-9

>  <URL> (3,201)
http://www.selleckchem.com/products/fenoldopam-corlopam.html

$$$$

csChFnd80/10092410252D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    8.4868    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.4999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  9 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,202)
3204

>  <Formula> (3,202)
C11H11F3N2O4

>  <MolWeight> (3,202)
292.2112496

>  <Cat> (3,202)
S2174

>  <Name> (3,202)
Hydroxyflutamide (Hydroxyniphtholide)

>  <Synonyms> (3,202)
Hydroxy-flutamide, SCH-16423

>  <Target> (3,202)
Adrenergic Receptor

>  <Form> (3,202)
free base

>  <CAS> (3,202)
52806-53-8

>  <URL> (3,202)
http://www.selleckchem.com/products/hydroxyflutamide-sch-16423-hydroxyniphtholide.html

$$$$

csChFnd80/10092410252D

 29 29  0  0  0  0  0  0  0  0999 V2000
   32.8241    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0365    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8241    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0365    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6998    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4874    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6116    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3993    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1868    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1868    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5495    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1247    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2750    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2750    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8502    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.2895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.2895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,203)
3205

>  <Formula> (3,203)
C23H34Cl2N2O2

>  <MolWeight> (3,203)
441.43426

>  <Cat> (3,203)
S2917

>  <Name> (3,203)
Cutamesine Dihydrochloride

>  <Synonyms> (3,203)
SA4503 dihydrochloride, AGY94806 dihydrochloride

>  <Target> (3,203)
Opioid Receptor

>  <Form> (3,203)
Dihydrochloride

>  <CAS> (3,203)
165377-44-6

>  <URL> (3,203)
http://www.selleckchem.com/products/sa-4503.html

$$$$

csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    2.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    4.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4671    5.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    4.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790    4.8496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8601    6.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572    7.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7561    7.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9085    7.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    6.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8360    3.4709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    1.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  2  0  0  0  0
  2  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 15 12  1  6  0  0  0
  9 21  1  0  0  0  0
 15 22  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,204)
3206

>  <Formula> (3,204)
C16H18Cl2N2OS

>  <MolWeight> (3,204)
357.29792

>  <Cat> (3,204)
S2957

>  <Name> (3,204)
Encenicline (EVP-6124) hydrochloride

>  <Synonyms> (3,204)
N/A

>  <Target> (3,204)
Others

>  <Form> (3,204)
hydrochloride

>  <CAS> (3,204)
550999-74-1

>  <URL> (3,204)
http://www.selleckchem.com/products/encenicline-hydrochloride.html

$$$$

csChFnd80/10092410252D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9025    2.7422    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 17 20  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,205)
3207

>  <Formula> (3,205)
C17H18ClN3O

>  <MolWeight> (3,205)
315.79732

>  <Cat> (3,205)
S3374

>  <Name> (3,205)
Verubulin hydrochloride

>  <Synonyms> (3,205)
MPC 6827 hydrochloride

>  <Target> (3,205)
Microtubule Associat

>  <Form> (3,205)
hydrochloride

>  <CAS> (3,205)
917369-31-4

>  <URL> (3,205)
http://www.selleckchem.com/products/verubulin-hydrochloride.html

$$$$

csChFnd80/10092410252D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4250    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4042    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1042    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 11  1  0  0  0  0
 14 15  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,206)
3208

>  <Formula> (3,206)
C5H4N6O3S

>  <MolWeight> (3,206)
228.18866

>  <Cat> (3,206)
S3553

>  <Name> (3,206)
Riamilovir

>  <Synonyms> (3,206)
Triazavirin

>  <Target> (3,206)
Others

>  <Form> (3,206)
free base

>  <CAS> (3,206)
123606-06-4

>  <URL> (3,206)
http://www.selleckchem.com/products/riamilovir.html

$$$$

csChFnd80/10092410252D

 48 43  0  0  0  0  0  0  0  0999 V2000
   13.3371   14.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   11.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745   13.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873   14.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997   13.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   13.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   13.5675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9123   14.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    7.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    5.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   14.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    9.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247   13.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    5.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   12.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621   14.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   13.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   10.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   14.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869   14.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745   12.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   13.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   14.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   15.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   19.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   45
E
A   46
E
A   47
Z
A   48
Z
M  END
>  <Mol_ID> (3,207)
3209

>  <Formula> (3,207)
C41H77NO2R4

>  <MolWeight> (3,207)
616.05558

>  <Cat> (3,207)
S3561

>  <Name> (3,207)
DLinDMA

>  <Synonyms> (3,207)
N/A

>  <Target> (3,207)
Others

>  <Form> (3,207)
free base

>  <CAS> (3,207)
871258-12-7

>  <URL> (3,207)
http://www.selleckchem.com/products/dlindma.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,208)
3210

>  <Formula> (3,208)
C32H38N2O8

>  <MolWeight> (3,208)
578.65272

>  <Cat> (3,208)
S3562

>  <Name> (3,208)
Deserpidine

>  <Synonyms> (3,208)
Harmonyl

>  <Target> (3,208)
ACE

>  <Form> (3,208)
free base

>  <CAS> (3,208)
131-01-1

>  <URL> (3,208)
http://www.selleckchem.com/products/deserpidine.html

$$$$

csChFnd80/10092410252D

 39 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,209)
3211

>  <Formula> (3,209)
C26H39Cl2N5O5S

>  <MolWeight> (3,209)
604.58936

>  <Cat> (3,209)
S5894

>  <Name> (3,209)
Mirodenafil Dihydrochloride

>  <Synonyms> (3,209)
SK-3530 dihydrochloride

>  <Target> (3,209)
Others

>  <Form> (3,209)
Dihydrochloride

>  <CAS> (3,209)
862189-96-6

>  <URL> (3,209)
http://www.selleckchem.com/products/mirodenafil-dihydrochloride.html

$$$$

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M  END
>  <Mol_ID> (3,210)
3212

>  <Formula> (3,210)
C23H24N4O

>  <MolWeight> (3,210)
372.46286

>  <Cat> (3,210)
S7002

>  <Name> (3,210)
Zotiraciclib

>  <Synonyms> (3,210)
SB1317 (TG02)

>  <Target> (3,210)
CDK

>  <Form> (3,210)
free base

>  <CAS> (3,210)
937270-47-8

>  <URL> (3,210)
http://www.selleckchem.com/products/sb1317-tg02.html

$$$$

csChFnd80/10092410252D

 30 29  0  0  0  0  0  0  0  0999 V2000
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A   30
.
M  END
>  <Mol_ID> (3,211)
3213

>  <Formula> (3,211)
C23H29NO5R

>  <MolWeight> (3,211)
399.48006

>  <Cat> (3,211)
E0376

>  <Name> (3,211)
DPPE fumarate

>  <Synonyms> (3,211)
Tesmilifene fumarate

>  <Target> (3,211)
Others

>  <Form> (3,211)
fumarate

>  <CAS> (3,211)
1185241-83-1

>  <URL> (3,211)
http://www.selleckchem.com/products/dppe-fumarate.html

$$$$

csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,212)
3214

>  <Formula> (3,212)
C22H21ClN2O4S

>  <MolWeight> (3,212)
444.93114

>  <Cat> (3,212)
E0395

>  <Name> (3,212)
Vercirnon

>  <Synonyms> (3,212)
GSK-1605786, CCX-282, Traficet-EN

>  <Target> (3,212)
CCR

>  <Form> (3,212)
free base

>  <CAS> (3,212)
698394-73-9

>  <URL> (3,212)
http://www.selleckchem.com/products/vercirnon.html

$$$$

csChFnd80/10092410252D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,213)
3215

>  <Formula> (3,213)
C23H26ClN7O3

>  <MolWeight> (3,213)
483.95064

>  <Cat> (3,213)
E0423

>  <Name> (3,213)
(R)-Avanafil

>  <Synonyms> (3,213)
N/A

>  <Target> (3,213)
PDE

>  <Form> (3,213)
free base

>  <CAS> (3,213)
1638497-26-3

>  <URL> (3,213)
http://www.selleckchem.com/products/r-avanafil.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,214)
3216

>  <Formula> (3,214)
C20H15F2NO

>  <MolWeight> (3,214)
323.3360064

>  <Cat> (3,214)
E0501

>  <Name> (3,214)
Senicapoc (ICA-17043)

>  <Target> (3,214)
Potassium Channel

>  <Form> (3,214)
free base

>  <CAS> (3,214)
289656-45-7

>  <URL> (3,214)
http://www.selleckchem.com/products/senicapoc-ica-17043.html

$$$$

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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,215)
3217

>  <Formula> (3,215)
C12H11I3N2O4

>  <MolWeight> (3,215)
627.94015

>  <Cat> (3,215)
E0502

>  <Name> (3,215)
Metrizoic acid

>  <Target> (3,215)
Others

>  <Form> (3,215)
free base

>  <CAS> (3,215)
1949-45-7

>  <URL> (3,215)
http://www.selleckchem.com/products/metrizoic-acid.html

$$$$

csChFnd80/10092410252D

 32 33  0  0  0  0  0  0  0  0999 V2000
   13.1287    6.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    7.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1388    7.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3618    6.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1 26  1  0  0  0  0
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  5  6  1  0  0  0  0
 28  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 32  1  1  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,216)
3218

>  <Formula> (3,216)
C19H28N4O6S2

>  <MolWeight> (3,216)
472.57882

>  <Cat> (3,216)
E0515

>  <Name> (3,216)
Cefatrizine

>  <Target> (3,216)
Others

>  <Form> (3,216)
free base

>  <CAS> (3,216)
51627-14-6

>  <URL> (3,216)
http://www.selleckchem.com/products/cefatrizine.html

$$$$

csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.6333    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    6.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588    5.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2307    6.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  1  1  1  0  0  0
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 12  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
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 12  7  1  6  0  0  0
  9 10  1  0  0  0  0
  9 27  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 13 28  1  6  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  1  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,217)
3219

>  <Formula> (3,217)
C23H31NO3

>  <MolWeight> (3,217)
369.49714

>  <Cat> (3,217)
E0527

>  <Name> (3,217)
Norgestimate

>  <Target> (3,217)
Others

>  <Form> (3,217)
free base

>  <CAS> (3,217)
35189-28-7

>  <URL> (3,217)
http://www.selleckchem.com/products/norgestimate.html

$$$$

csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
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  6 10  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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  3 16  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (3,218)
3220

>  <Formula> (3,218)
C17H20F6N2O3

>  <MolWeight> (3,218)
414.3427192

>  <Cat> (3,218)
E0528

>  <Name> (3,218)
Flecainide

>  <Target> (3,218)
Others

>  <Form> (3,218)
free base

>  <CAS> (3,218)
54143-55-4

>  <URL> (3,218)
http://www.selleckchem.com/products/flecainide.html

$$$$

csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
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    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
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 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
 12 18  1  0  0  0  0
  4 10  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,219)
3221

>  <Formula> (3,219)
C17H27NO4

>  <MolWeight> (3,219)
309.40058

>  <Cat> (3,219)
E0529

>  <Name> (3,219)
Metipranolol

>  <Synonyms> (3,219)
Betamann

>  <Target> (3,219)
Adrenergic Receptor

>  <Form> (3,219)
free base

>  <CAS> (3,219)
22664-55-7

>  <URL> (3,219)
http://www.selleckchem.com/products/metipranolol.html

$$$$

csChFnd80/10092410252D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    6.1288    3.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  1  0  0  0
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  2  6  1  0  0  0  0
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 18 38  1  6  0  0  0
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 22 27  1  0  0  0  0
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 23 30  1  1  0  0  0
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 25 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (3,220)
3222

>  <Formula> (3,220)
C27H36O8

>  <MolWeight> (3,220)
488.56994

>  <Cat> (3,220)
E0530

>  <Name> (3,220)
Prednicarbate

>  <Synonyms> (3,220)
Dermatop

>  <Target> (3,220)
Others

>  <Form> (3,220)
free base

>  <CAS> (3,220)
73771-04-7

>  <URL> (3,220)
http://www.selleckchem.com/products/prednicarbate.html

$$$$

csChFnd80/10092410252D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,221)
3223

>  <Formula> (3,221)
C2H6O3S

>  <MolWeight> (3,221)
110.13224

>  <Cat> (3,221)
E0609

>  <Name> (3,221)
Methyl methanesulfonate

>  <Synonyms> (3,221)
MMS

>  <Target> (3,221)
DNA alkylator

>  <Form> (3,221)
free base

>  <CAS> (3,221)
66-27-3

>  <URL> (3,221)
http://www.selleckchem.com/products/methyl-methanesulfonate.html

$$$$

csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   14.5491    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3866    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
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   13.3367    6.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3132    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3132    6.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
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 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,222)
3224

>  <Formula> (3,222)
C23H32N6O5S

>  <MolWeight> (3,222)
504.60238

>  <Cat> (3,222)
E0617

>  <Name> (3,222)
Lodenafil

>  <Synonyms> (3,222)
Hydroxyhomosildenafil

>  <Target> (3,222)
Others

>  <Form> (3,222)
free base

>  <CAS> (3,222)
139755-85-4

>  <URL> (3,222)
http://www.selleckchem.com/products/lodenafil.html

$$$$

csChFnd80/10092410252D

 37 38  0  0  0  0  0  0  0  0999 V2000
    8.4122    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 24 28  1  0  0  0  0
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 25 30  1  0  0  0  0
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 27 32  2  0  0  0  0
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 29 34  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
A   37
.
M  END
>  <Mol_ID> (3,223)
3225

>  <Formula> (3,223)
C24H30FN3O7RS

>  <MolWeight> (3,223)
523.5743032

>  <Cat> (3,223)
E0646

>  <Name> (3,223)
Ibiglustat succinate

>  <Synonyms> (3,223)
Venglustat succinate

>  <Target> (3,223)
Glucosylceramide Syn

>  <Form> (3,223)
succinate

>  <CAS> (3,223)
1629063-78-0

>  <URL> (3,223)
http://www.selleckchem.com/products/ibiglustat-succinate.html

$$$$

csChFnd80/10092410252D

 10 10  0  0  0  0  0  0  0  0999 V2000
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  2  5  2  0  0  0  0
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  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,224)
3226

>  <Formula> (3,224)
C10H16

>  <MolWeight> (3,224)
136.23404

>  <Cat> (3,224)
E0650

>  <Name> (3,224)
¦Ã-Terpinene

>  <Synonyms> (3,224)
¦Ã-TPN

>  <Target> (3,224)
Antioxidant

>  <Form> (3,224)
free base

>  <CAS> (3,224)
99-85-4

>  <URL> (3,224)
http://www.selleckchem.com/products/gamma-terpinen.html

$$$$

csChFnd80/10092410252D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.0810   13.2964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 10 25  1  0  0  0  0
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 25 28  2  0  0  0  0
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 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,225)
3227

>  <Formula> (3,225)
C22H21F3N2O4S

>  <MolWeight> (3,225)
466.4733496

>  <Cat> (3,225)
E0704

>  <Name> (3,225)
Esaxerenone (CS-3150)

>  <Target> (3,225)
Mineralocorticoid Re

>  <Form> (3,225)
free base

>  <CAS> (3,225)
1632006-28-0

>  <URL> (3,225)
http://www.selleckchem.com/products/esaxerenone.html

$$$$

csChFnd80/10092410252D

 34 35  0  0  0  0  0  0  0  0999 V2000
    7.1328    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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A   34
.
M  END
>  <Mol_ID> (3,226)
3228

>  <Formula> (3,226)
C19H24FN5O7RS

>  <MolWeight> (3,226)
485.4865632

>  <Cat> (3,226)
E0706

>  <Name> (3,226)
Gemifloxacin mesylate

>  <Synonyms> (3,226)
SB265805 mesylate; LB20304 mesylate

>  <Target> (3,226)
Antibiotics

>  <Form> (3,226)
Mesylate

>  <CAS> (3,226)
210353-53-0

>  <URL> (3,226)
http://www.selleckchem.com/products/gemifloxacin-mesylate.html

$$$$

csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 12  6  1  1  0  0  0
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 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,227)
3229

>  <Formula> (3,227)
C23H30O4

>  <MolWeight> (3,227)
370.4819

>  <Cat> (3,227)
E0707

>  <Name> (3,227)
Nomegestrol Acetate

>  <Target> (3,227)
Estrogen/progestogen

>  <Form> (3,227)
free base

>  <CAS> (3,227)
58652-20-3

>  <URL> (3,227)
http://www.selleckchem.com/products/nomegestrol-acetate.html

$$$$

csChFnd80/10092410252D

 38 43  0  0  0  0  0  0  0  0999 V2000
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 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,228)
3230

>  <Formula> (3,228)
C25H22O10

>  <MolWeight> (3,228)
482.43618

>  <Cat> (3,228)
E0758

>  <Name> (3,228)
Silydianin

>  <Synonyms> (3,228)
N/A

>  <Target> (3,228)
Others

>  <Form> (3,228)
free base

>  <CAS> (3,228)
29782-68-1

>  <URL> (3,228)
http://www.selleckchem.com/products/silydianin.html

$$$$

csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,229)
3231

>  <Formula> (3,229)
C21H17FN2NaO2

>  <MolWeight> (3,229)
371.3600532

>  <Cat> (3,229)
E0809

>  <Name> (3,229)
Timapiprant Sodium

>  <Synonyms> (3,229)
OC000459 sodium

>  <Target> (3,229)
Prostaglandin Recept

>  <Form> (3,229)
Sodium salt

>  <CAS> (3,229)
950688-14-9

>  <URL> (3,229)
http://www.selleckchem.com/products/timapiprant-sodium.html

$$$$

csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3071    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
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 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 10 16  1  0  0  0  0
  5 13  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
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 25 30  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,230)
3232

>  <Formula> (3,230)
C24H29N5O

>  <MolWeight> (3,230)
403.51996

>  <Cat> (3,230)
E0812

>  <Name> (3,230)
CXD101

>  <Synonyms> (3,230)
HDAC-IN-4

>  <Form> (3,230)
free base

>  <CAS> (3,230)
934828-12-3

>  <URL> (3,230)
http://www.selleckchem.com/products/cxd101.html

$$$$

csChFnd80/10092410252D

 42 44  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
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 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  2  0  0  0  0
A   42
.
M  END
>  <Mol_ID> (3,231)
3233

>  <Formula> (3,231)
C29H34N6O4RS2

>  <MolWeight> (3,231)
594.74806

>  <Cat> (3,231)
E0814

>  <Name> (3,231)
Masitinib mesylate

>  <Synonyms> (3,231)
AB-1010 mesylate

>  <Target> (3,231)
c-Kit

>  <Form> (3,231)
Mesylate

>  <CAS> (3,231)
1048007-93-7

>  <URL> (3,231)
http://www.selleckchem.com/products/masitinib-mesylate .html

$$$$

csChFnd80/10092410252D

239248  0  0  0  0  0  0  0  0999 V2000
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A  239
 .
M  END
>  <Mol_ID> (3,232)
3234

>  <Formula> (3,232)
C86H103Cl3N10O34P2R

>  <MolWeight> (3,232)
1989.091142

>  <Cat> (3,232)
E0816

>  <Name> (3,232)
Oritavancin Diphosphate

>  <Synonyms> (3,232)
N/A

>  <Target> (3,232)
Others

>  <Form> (3,232)
Diphosphate

>  <CAS> (3,232)
192564-14-0

>  <URL> (3,232)
http://www.selleckchem.com/products/oritavancin-diphosphate.html

$$$$

csChFnd80/10092410252D

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A   39
.
M  END
>  <Mol_ID> (3,233)
3235

>  <Formula> (3,233)
C26H31ClN2O8RS

>  <MolWeight> (3,233)
567.05094

>  <Cat> (3,233)
E0826

>  <Name> (3,233)
Levamlodipine Besylate

>  <Target> (3,233)
Calcium Channel

>  <Form> (3,233)
Besylate

>  <CAS> (3,233)
150566-71-5

>  <URL> (3,233)
http://www.selleckchem.com/products/levamlodipine-besylate.html

$$$$

csChFnd80/10092410252D

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    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
 11  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
 11  5  1  1  0  0  0
 12  8  1  1  0  0  0
  9 13  2  0  0  0  0
 10 27  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  6  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  1  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,234)
3236

>  <Formula> (3,234)
C23H30O4

>  <MolWeight> (3,234)
370.4819

>  <Cat> (3,234)
E0937

>  <Name> (3,234)
Segesterone acetate

>  <Synonyms> (3,234)
Nestoron, ST-1435

>  <Target> (3,234)
Others

>  <Form> (3,234)
free base

>  <CAS> (3,234)
7759-35-5

>  <URL> (3,234)
http://www.selleckchem.com/products/segesterone.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,235)
3237

>  <Formula> (3,235)
C274H411N65O81S6

>  <MolWeight> (3,235)
6103.97204

>  <Cat> (3,235)
E0939

>  <Name> (3,235)
Insulin Degludec

>  <Target> (3,235)
IGF-1R

>  <Form> (3,235)
free base

>  <CAS> (3,235)
844439-96-9

>  <URL> (3,235)
http://www.selleckchem.com/products/insulin-degludec.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,236)
3238

>  <Formula> (3,236)
C25H26ClN3O5

>  <MolWeight> (3,236)
483.94404

>  <Cat> (3,236)
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>  <Name> (3,236)
Rebamipide mofetil

>  <Form> (3,236)
free base

>  <CAS> (3,236)
1527495-76-6

>  <URL> (3,236)
http://www.selleckchem.com/products/rebamipide-mofetil.html

$$$$

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>  <Mol_ID> (3,237)
3239

>  <Formula> (3,237)
C21H20FN3O5S

>  <MolWeight> (3,237)
445.4640032

>  <Cat> (3,237)
E0960

>  <Name> (3,237)
RO5186582

>  <Synonyms> (3,237)
Basmisanil, RG1662

>  <Target> (3,237)
GABA Receptor

>  <Form> (3,237)
free base

>  <CAS> (3,237)
1159600-41-5

>  <URL> (3,237)
http://www.selleckchem.com/products/ro5186582.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,238)
3240

>  <Formula> (3,238)
C32H47N5O6S

>  <MolWeight> (3,238)
629.81048

>  <Cat> (3,238)
E1014

>  <Name> (3,238)
Upamostat (WX-671)

>  <Synonyms> (3,238)
WX-671

>  <Target> (3,238)
Serine Protease

>  <Form> (3,238)
free base

>  <CAS> (3,238)
590368-25-5

>  <URL> (3,238)
http://www.selleckchem.com/products/upamostat-wx-671.html

$$$$

csChFnd80/10092410252D

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3241

>  <Formula> (3,239)
C18H19N5O2

>  <MolWeight> (3,239)
337.37576

>  <Cat> (3,239)
E1016

>  <Name> (3,239)
Aficamten (CK-274)

>  <Synonyms> (3,239)
CK 3773274

>  <Target> (3,239)
Cardiac Myosin

>  <Form> (3,239)
free base

>  <CAS> (3,239)
2364554-48-1

>  <URL> (3,239)
http://www.selleckchem.com/products/aficamten-ck-274.html

$$$$

csChFnd80/10092410252D

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  1 25  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
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  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
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  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
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 11 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 19  2  0  0  0  0
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 18 24  2  0  0  0  0
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 20 23  1  0  0  0  0
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 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,240)
3242

>  <Formula> (3,240)
C22H21N3O3

>  <MolWeight> (3,240)
375.42044

>  <Cat> (3,240)
E1095

>  <Name> (3,240)
ODM-207

>  <Target> (3,240)
Epigenetic Reader Do

>  <Form> (3,240)
free base

>  <CAS> (3,240)
1801503-93-4

>  <URL> (3,240)
http://www.selleckchem.com/products/odm-207.html

$$$$

csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (3,241)
3243

>  <Formula> (3,241)
C22H21N3O3

>  <MolWeight> (3,241)
375.42044

>  <Cat> (3,241)
E1126

>  <Name> (3,241)
AFN-1252

>  <Synonyms> (3,241)
Debio 1452

>  <Target> (3,241)
Anti-infection

>  <Form> (3,241)
free base

>  <CAS> (3,241)
620175-39-5

>  <URL> (3,241)
http://www.selleckchem.com/products/afn-1252.html

$$$$

csChFnd80/10092410252D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 Mo  0  6  0  0  0  8  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,242)
3244

>  <Formula> (3,242)
MoS4-2

>  <MolWeight> (3,242)
224.2

>  <Cat> (3,242)
E1166

>  <Name> (3,242)
tetrathiomolybdate

>  <Target> (3,242)
ATPase

>  <Form> (3,242)
free base

>  <CAS> (3,242)
16330-92-0

>  <URL> (3,242)
http://www.selleckchem.com/products/tetrathiomolybdate.html

$$$$

csChFnd80/10092410252D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (3,243)
3245

>  <Formula> (3,243)
C8H9NO5S

>  <MolWeight> (3,243)
231.22576

>  <Cat> (3,243)
E1248

>  <Name> (3,243)
p-Nitrobenzyl mesylate

>  <Form> (3,243)
free base

>  <CAS> (3,243)
39628-94-9

>  <URL> (3,243)
http://www.selleckchem.com/products/p-nitrobenzyl-mesylate.html

$$$$

csChFnd80/10092410252D

 94 98  0  0  0  0  0  0  0  0999 V2000
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GPR

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374675-21-5

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3247

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C21H22F2N6O2

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428.4351864

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AZD-9574

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N/A

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free base

>  <CAS> (3,245)
2756333-39-6

>  <URL> (3,245)
http://www.selleckchem.com/products/azd-9574.html

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SM-3997

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>  <CAS> (3,246)
87760-53-0

>  <URL> (3,246)
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27589-33-9

>  <URL> (3,247)
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csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0393    1.8702    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 12 16  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,248)
3250

>  <Formula> (3,248)
C14H17ClN2O2

>  <MolWeight> (3,248)
280.74998

>  <Cat> (3,248)
E2385

>  <Name> (3,248)
SAR407899 hydrochloride

>  <Target> (3,248)
Rho

>  <Form> (3,248)
hydrochloride

>  <CAS> (3,248)
923262-96-8

>  <URL> (3,248)
http://www.selleckchem.com/products/sar407899-hydrochloride.html

$$$$

csChFnd80/10092410252D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9614    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1738    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3863    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1738    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,249)
3251

>  <Formula> (3,249)
C18H30O2

>  <MolWeight> (3,249)
278.4296

>  <Cat> (3,249)
E2391

>  <Name> (3,249)
¦Á-Linolenic acid

>  <Form> (3,249)
free base

>  <CAS> (3,249)
463-40-1

>  <URL> (3,249)
http://www.selleckchem.com/products/alpha-Linolenic-acid.html

$$$$

csChFnd80/10092410252D

 40 44  0  0  0  0  0  0  0  0999 V2000
    6.2846    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063    4.2210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2846    4.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9137    2.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8664    4.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063    5.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9137    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    5.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9137    0.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    5.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9173    6.3210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3392    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    4.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282    5.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9173    7.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5503    1.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    5.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3427    6.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1282    8.4210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5537    5.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3427    7.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1282    9.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5537    8.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063    7.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  1  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  1  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 40  1  1  0  0  0
 24 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  1  0  0  0
 37 39  1  1  0  0  0
M  END
>  <Mol_ID> (3,250)
3252

>  <Formula> (3,250)
C27H29NO11

>  <MolWeight> (3,250)
543.51926

>  <Cat> (3,250)
E2516

>  <Name> (3,250)
Doxorubicin

>  <Synonyms> (3,250)
Adriamycin,Hydroxydaunorubicin

>  <Target> (3,250)
Topoisomerase

>  <Form> (3,250)
free base

>  <CAS> (3,250)
23214-92-8

>  <URL> (3,250)
http://www.selleckchem.com/products/doxorubicin.html

$$$$

csChFnd80/10092410252D

 19 17  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,251)
3253

>  <Formula> (3,251)
C13H27ClN2O3

>  <MolWeight> (3,251)
294.81808

>  <Cat> (3,251)
E2634

>  <Name> (3,251)
H-Leu-Leu-OMe Hydrochloride

>  <Synonyms> (3,251)
H-LEU-LEU-OME HCL

>  <Form> (3,251)
hydrochloride

>  <CAS> (3,251)
6491-83-4

>  <URL> (3,251)
http://www.selleckchem.com/products/h-leu-leu-ome-hydrochloride.html

$$$$

csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
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 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
  6 16  1  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (3,252)
3254

>  <Formula> (3,252)
C15H11NO3

>  <MolWeight> (3,252)
253.25274

>  <Cat> (3,252)
E2664

>  <Name> (3,252)
Cridanimod

>  <Form> (3,252)
free base

>  <CAS> (3,252)
38609-97-1

>  <URL> (3,252)
http://www.selleckchem.com/products/cridanimod.html

$$$$

csChFnd80/10092410252D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.1054    8.7410    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256   10.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7533    8.3787    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
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 14 18  1  1  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
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  2 29  1  6  0  0  0
  6 30  1  1  0  0  0
M  END
>  <Mol_ID> (3,253)
3255

>  <Formula> (3,253)
C24H39NaO4

>  <MolWeight> (3,253)
414.55383

>  <Cat> (3,253)
E2683

>  <Name> (3,253)
Ursodeoxycholic acid sodium

>  <Form> (3,253)
Sodium salt

>  <CAS> (3,253)
2898-95-5

>  <URL> (3,253)
http://www.selleckchem.com/products/ursodeoxycholic-acid-sodium.html

$$$$

csChFnd80/10092410252D

 21 17  0  0  0  0  0  0  0  0999 V2000
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,254)
3256

>  <Formula> (3,254)
C12H20Cl4N4O

>  <MolWeight> (3,254)
378.1254

>  <Cat> (3,254)
E2690

>  <Name> (3,254)
3,3'-Diaminobenzidine tetrahydrochloride

>  <Synonyms> (3,254)
DAB

>  <Form> (3,254)
Tetrahydrochloride Monohydride

>  <CAS> (3,254)
868272-85-9

>  <URL> (3,254)
http://www.selleckchem.com/products/3-3--diaminobenzidine-tetrahydrochloride.html

$$$$

csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (3,255)
3257

>  <Formula> (3,255)
C25H26FN5O2

>  <MolWeight> (3,255)
447.5046432

>  <Cat> (3,255)
E2838

>  <Name> (3,255)
TL-895

>  <Form> (3,255)
free base

>  <CAS> (3,255)
1415823-49-2

>  <URL> (3,255)
http://www.selleckchem.com/products/tl-895.html

$$$$

csChFnd80/10092410252D

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A   74
.
M  END
>  <Mol_ID> (3,256)
3258

>  <Formula> (3,256)
C47H73N11O14RS

>  <MolWeight> (3,256)
1048.21282

>  <Cat> (3,256)
P1008

>  <Name> (3,256)
Carbetocin Acetate

>  <Target> (3,256)
Others

>  <Form> (3,256)
Acetate

>  <CAS> (3,256)
37025-55-1

>  <URL> (3,256)
http://www.selleckchem.com/peptide/carbetocin-acetate.html

$$$$

csChFnd80/10092410252D

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A   79
.
M  END
>  <Mol_ID> (3,257)
3259

>  <Formula> (3,257)
C52H72N14O12R

>  <MolWeight> (3,257)
1085.21468

>  <Cat> (3,257)
P1108

>  <Name> (3,257)
Bremelanotide Acetate

>  <Synonyms> (3,257)
PT141 Acetate

>  <Target> (3,257)
Melanocortin Recepto

>  <Form> (3,257)
Acetate

>  <CAS> (3,257)
1607799-13-2

>  <URL> (3,257)
http://www.selleckchem.com/products/bremelanotide-acetate.html

$$$$

csChFnd80/10092410252D

 73 71  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,258)
3260

>  <Formula> (3,258)
C38H74ClN21O10S2

>  <MolWeight> (3,258)
1084.71186

>  <Cat> (3,258)
P1110

>  <Name> (3,258)
Etelcalcetide?HCl

>  <Synonyms> (3,258)
AMG 416

>  <Form> (3,258)
hydrochloride

>  <CAS> (3,258)
1334237-71-6

>  <URL> (3,258)
http://www.selleckchem.com/products/etelcalcetide-hcl.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,259)
3261

>  <Formula> (3,259)
C152H222N38O50

>  <MolWeight> (3,259)
3381.61368

>  <Cat> (3,259)
P1114

>  <Name> (3,259)
Dasiglucagon

>  <Form> (3,259)
free base

>  <CAS> (3,259)
1544300-84-6

>  <URL> (3,259)
http://www.selleckchem.com/products/dasiglucagon.html

$$$$

csChFnd80/10092410252D

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   13.7171    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1419    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9296    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9296    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3543    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1419    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9296    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3543    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5668    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7792    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5668    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    4.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    6.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5668    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7792    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  6  0  0  0
 21 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (3,260)
3262

>  <Formula> (3,260)
C29H36N6O6S

>  <MolWeight> (3,260)
596.69774

>  <Cat> (3,260)
P1135

>  <Name> (3,260)
Gastrin Tetrapeptide

>  <Synonyms> (3,260)
Cholecystokinin tetrapeptide, tetragastrin, CCK-4

>  <Target> (3,260)
Others

>  <Form> (3,260)
Diacetate

>  <CAS> (3,260)
1947-37-1

>  <URL> (3,260)
http://www.selleckchem.com/products/gastrin-tetrapeptide.html

$$$$

csChFnd80/10092410252D

 64 66  0  0  0  0  0  0  0  0999 V2000
   19.2485    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2485    5.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0374    3.5019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4631    3.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9279    4.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5860    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6214    4.3587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8654    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9279    5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7681    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1745    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6214    5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7311    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2795    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7160    6.4587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1391    6.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8325    6.4587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4105    6.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5035    5.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7160    7.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0574    5.7761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2912    6.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5035    8.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2685    6.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0574    4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0787    5.7587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2912    7.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4831    5.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2685    7.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2685    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8664    6.4587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0787    4.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6940    6.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2685    2.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6505    5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8664    3.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9014    5.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6940    7.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0574    1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4831    1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6505    4.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4380    6.4587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.1159    6.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9014    8.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4831    8.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    5.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0348    7.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3271    5.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729    6.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    7.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5414    6.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3271    4.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    3.5019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4937    3.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  1  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  6  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  6  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  6  0  0  0
 34 39  1  0  0  0  0
 34 40  2  0  0  0  0
 35 41  2  0  0  0  0
 42 35  1  1  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 38 45  2  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
 47 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  2  0  0  0  0
 49 54  1  0  0  0  0
 49 55  2  0  0  0  0
 50 51  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  1  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  2  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
>  <Mol_ID> (3,261)
3263

>  <Formula> (3,261)
C39H62N10O15

>  <MolWeight> (3,261)
910.96758

>  <Cat> (3,261)
P1161

>  <Name> (3,261)
Angstrom6

>  <Synonyms> (3,261)
A6 Peptide

>  <Form> (3,261)
free base

>  <CAS> (3,261)
220334-14-5

>  <URL> (3,261)
http://www.selleckchem.com/products/angstrom6.html

$$$$

csChFnd80/10092410252D

109110  0  0  0  0  0  0  0  0999 V2000
   16.0272   14.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2417   14.7059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8164   14.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2417   16.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0001   11.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3882   14.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8164   16.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4527   16.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7891   10.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2112   10.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3882   16.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1793   14.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6041   16.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6672   16.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4527   18.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627   11.2339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1793   16.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9634   14.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6672   14.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8782   16.8059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3504   10.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627   12.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9634   16.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8782   13.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8782   18.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0891   16.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274   11.2129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3504    9.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0891   14.0095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8782   11.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6672   18.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   10.5165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0891   15.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3177   13.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9151    8.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924   11.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3036   16.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5251   14.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3177   11.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026    8.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274    8.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924   12.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2167   13.9114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3036   17.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7396   13.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4801    8.7854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9049   13.2954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.2167   12.5114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4276   14.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    8.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4801   10.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1172   12.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9881   11.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6386   13.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    8.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,262)
3264

>  <Formula> (3,262)
C68H109N17O22S2

>  <MolWeight> (3,262)
1580.82376

>  <Cat> (3,262)
P1218

>  <Name> (3,262)
Disitertide(P144)

>  <Form> (3,262)
free base

>  <CAS> (3,262)
272105-42-7

>  <URL> (3,262)
http://www.selleckchem.com/products/disitertide.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,263)
3265

>  <Formula> (3,263)
C105H188N42O30

>  <MolWeight> (3,263)
2518.87962

>  <Cat> (3,263)
P1220

>  <Name> (3,263)
tat-nr2b9c

>  <Synonyms> (3,263)
Nerinetide, NA-1

>  <Target> (3,263)
Others

>  <Form> (3,263)
free base

>  <CAS> (3,263)
500992-11-0

>  <URL> (3,263)
http://www.selleckchem.com/products/tat-nr2b9c.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,264)
3266

>  <Formula> (3,264)
C60H123N15O21

>  <MolWeight> (3,264)
1390.70652

>  <Cat> (3,264)
S6289

>  <Name> (3,264)
Gentamicin

>  <Target> (3,264)
Others

>  <Form> (3,264)
free base

>  <CAS> (3,264)
1403-66-3

>  <URL> (3,264)
http://www.selleckchem.com/products/gentamicin.html

$$$$

csChFnd80/10092410252D

 20 18  0  0  0  0  0  0  0  0999 V2000
   12.1726    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5984    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,265)
3267

>  <Formula> (3,265)
C8H18N3O8P

>  <MolWeight> (3,265)
315.217581

>  <Cat> (3,265)
E0510

>  <Name> (3,265)
Cidofovir hydrate

>  <Target> (3,265)
DNA/RNA Synthesis

>  <Form> (3,265)
Dihydride

>  <CAS> (3,265)
149394-66-1

>  <URL> (3,265)
http://www.selleckchem.com/products/cidofovir-hydrate.html

$$$$
>  <Mol_ID> (3,266)
3268

>  <Cat> (3,266)
E0525

>  <Name> (3,266)
Colistin

>  <Target> (3,266)
Anti-infection

>  <Form> (3,266)
free base

>  <CAS> (3,266)
1066-17-7

>  <URL> (3,266)
http://www.selleckchem.com/products/colistimethate.html

$$$$

csChFnd80/10092410252D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,267)
3269

>  <Formula> (3,267)
C9H18O

>  <MolWeight> (3,267)
142.23862

>  <Cat> (3,267)
E0532

>  <Name> (3,267)
Menotropin

>  <Synonyms> (3,267)
Human Menopausal Gonadotrophin

>  <Form> (3,267)
free base

>  <CAS> (3,267)
61489-71-2

>  <URL> (3,267)
http://www.selleckchem.com/products/menotropin.html

$$$$

csChFnd80/10092410252D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   21.0830    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,268)
3270

>  <Formula> (3,268)
C20H12N2Na2O4

>  <MolWeight> (3,268)
390.29982

>  <Cat> (3,268)
E2635

>  <Name> (3,268)
Bicinchoninic acid disodium salt

>  <Target> (3,268)
Others

>  <Form> (3,268)
disodium salt

>  <CAS> (3,268)
979-88-4

>  <URL> (3,268)
http://www.selleckchem.com/products/bicinchoninic-acid-disodium-salt.html

$$$$

csChFnd80/10092410252D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8514    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6424    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,269)
3271

>  <Formula> (3,269)
C6H13NO5

>  <MolWeight> (3,269)
179.17112

>  <Cat> (3,269)
E2638

>  <Name> (3,269)
Tricine

>  <Synonyms> (3,269)
N-[Tris(hydroxymethyl)methyl]glycine

>  <Target> (3,269)
Others

>  <Form> (3,269)
free base

>  <CAS> (3,269)
5704-04-1

>  <URL> (3,269)
http://www.selleckchem.com/products/tricine.html

$$$$
>  <Mol_ID> (3,270)
3272

>  <Cat> (3,270)
E0524

>  <Name> (3,270)
Spinosad

>  <Target> (3,270)
AChR

>  <Form> (3,270)
free base

>  <CAS> (3,270)
168316-95-8

>  <URL> (3,270)
http://www.selleckchem.com/products/spinosad.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,271)
3273

>  <Formula> (3,271)
C19H14F2N6O

>  <MolWeight> (3,271)
380.3508664

>  <Cat> (3,271)
S7048

>  <Name> (3,271)
Talazoparib (BMN 673)

>  <Synonyms> (3,271)
LT-673

>  <Target> (3,271)
PARP

>  <Form> (3,271)
free base

>  <CAS> (3,271)
1207456-01-6

>  <URL> (3,271)
http://www.selleckchem.com/products/bmn-673.html

$$$$

csChFnd80/10092410252D

 41 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,272)
3274

>  <Formula> (3,272)
C30H42N8O3

>  <MolWeight> (3,272)
562.70628

>  <Cat> (3,272)
S7062

>  <Name> (3,272)
Pinometostat (EPZ5676)

>  <Synonyms> (3,272)
N/A

>  <Target> (3,272)
Histone Methyltransf

>  <Form> (3,272)
free base

>  <CAS> (3,272)
1380288-87-8

>  <URL> (3,272)
http://www.selleckchem.com/products/epz-5676.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,273)
3275

>  <Formula> (3,273)
C20H17FN6O

>  <MolWeight> (3,273)
376.3869832

>  <Cat> (3,273)
S8983

>  <Name> (3,273)
MAK683

>  <Synonyms> (3,273)
EED inhibitor-1

>  <Target> (3,273)
Histone Methyltransf

>  <Form> (3,273)
free base

>  <CAS> (3,273)
1951408-58-4

>  <URL> (3,273)
http://www.selleckchem.com/products/mak683.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,274)
3276

>  <Formula> (3,274)
C27H44O2

>  <MolWeight> (3,274)
400.63706

>  <Cat> (3,274)
S1469

>  <Name> (3,274)
Calcifediol

>  <Synonyms> (3,274)
Calcidiol, Didrogyl, Hidroferol, 25-hydroxyvitamin D3, 25-Hydroxycholecalciferol

>  <Target> (3,274)
Vitamin

>  <Form> (3,274)
free base

>  <CAS> (3,274)
19356-17-3

>  <URL> (3,274)
http://www.selleckchem.com/products/Calcifediol.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,275)
3277

>  <Formula> (3,275)
C47H74O19

>  <MolWeight> (3,275)
943.07906

>  <Cat> (3,275)
E0680

>  <Name> (3,275)
Deslanoside

>  <Synonyms> (3,275)
Desacetyllanatoside C

>  <Target> (3,275)
ATPase

>  <Form> (3,275)
free base

>  <CAS> (3,275)
17598-65-1

>  <URL> (3,275)
http://www.selleckchem.com/products/deslanoside.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,276)
3278

>  <Formula> (3,276)
C30H34N8

>  <MolWeight> (3,276)
506.64456

>  <Cat> (3,276)
S2841

>  <Name> (3,276)
Bemcentinib (R428)

>  <Synonyms> (3,276)
BGB324

>  <Target> (3,276)
Axl

>  <Form> (3,276)
free base

>  <CAS> (3,276)
1037624-75-1

>  <URL> (3,276)
http://www.selleckchem.com/products/r428.html

$$$$

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M  END
>  <Mol_ID> (3,277)
3279

>  <Formula> (3,277)
C22H27ClFN7O4S

>  <MolWeight> (3,277)
540.0106832

>  <Cat> (3,277)
S7108

>  <Name> (3,277)
Encorafenib (LGX818)

>  <Synonyms> (3,277)
N/A

>  <Target> (3,277)
Raf

>  <Form> (3,277)
free base

>  <CAS> (3,277)
1269440-17-6

>  <URL> (3,277)
http://www.selleckchem.com/products/lgx818.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,278)
3280

>  <Formula> (3,278)
C17H19F3N6O

>  <MolWeight> (3,278)
380.3675696

>  <Cat> (3,278)
S8162

>  <Name> (3,278)
Upadacitinib (ABT-494)

>  <Synonyms> (3,278)
N/A

>  <Target> (3,278)
JAK

>  <Form> (3,278)
free base

>  <CAS> (3,278)
1310726-60-3

>  <URL> (3,278)
http://www.selleckchem.com/products/upadacitinib.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,279)
3281

>  <Formula> (3,279)
C32H30F2N4O4

>  <MolWeight> (3,279)
572.6018064

>  <Cat> (3,279)
S8381

>  <Name> (3,279)
BMS-986142

>  <Synonyms> (3,279)
N/A

>  <Target> (3,279)
BTK

>  <Form> (3,279)
free base

>  <CAS> (3,279)
1643368-58-4

>  <URL> (3,279)
http://www.selleckchem.com/products/bms-986142.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,280)
3282

>  <Formula> (3,280)
C37H44N8O4

>  <MolWeight> (3,280)
664.79646

>  <Cat> (3,280)
S8421

>  <Name> (3,280)
Fenebrutinib (GDC-0853)

>  <Synonyms> (3,280)
N/A

>  <Target> (3,280)
BTK

>  <Form> (3,280)
free base

>  <CAS> (3,280)
1434048-34-6

>  <URL> (3,280)
http://www.selleckchem.com/products/fenebrutinib-gdc-0853.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,281)
3283

>  <Formula> (3,281)
C26H27FN10

>  <MolWeight> (3,281)
498.5579832

>  <Cat> (3,281)
S8553

>  <Name> (3,281)
Avapritinib (BLU-285)

>  <Synonyms> (3,281)
N/A

>  <Target> (3,281)
PDGFR

>  <Form> (3,281)
free base

>  <CAS> (3,281)
1703793-34-3

>  <URL> (3,281)
http://www.selleckchem.com/products/blu-285.html

$$$$

csChFnd80/10092410252D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,282)
3284

>  <Formula> (3,282)
C22H28ClN5O2

>  <MolWeight> (3,282)
429.94302

>  <Cat> (3,282)
S8719

>  <Name> (3,282)
AZD4573

>  <Synonyms> (3,282)
N/A

>  <Target> (3,282)
CDK

>  <Form> (3,282)
free base

>  <CAS> (3,282)
2057509-72-3

>  <URL> (3,282)
http://www.selleckchem.com/products/azd4573.html

$$$$

csChFnd80/10092410252D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 25  7  1  1  0  0  0
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M  END
>  <Mol_ID> (3,283)
3285

>  <Formula> (3,283)
C20H23FN4O2

>  <MolWeight> (3,283)
370.4206232

>  <Cat> (3,283)
S8832

>  <Name> (3,283)
Branebrutinib (BMS-986195)

>  <Synonyms> (3,283)
N/A

>  <Target> (3,283)
BTK

>  <Form> (3,283)
free base

>  <CAS> (3,283)
1912445-55-6

>  <URL> (3,283)
http://www.selleckchem.com/products/branebrutinib.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,284)
3286

>  <Formula> (3,284)
C26H32N8O3

>  <MolWeight> (3,284)
504.58408

>  <Cat> (3,284)
S8833

>  <Name> (3,284)
TAS0728

>  <Synonyms> (3,284)
TPC 107

>  <Target> (3,284)
HER2

>  <Form> (3,284)
free base

>  <CAS> (3,284)
2088323-16-2

>  <URL> (3,284)
http://www.selleckchem.com/products/tas0728.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,285)
3287

>  <Formula> (3,285)
C20H19D3N8O3

>  <MolWeight> (3,285)
425.458965334

>  <Cat> (3,285)
S8879

>  <Name> (3,285)
Deucravacitinib (BMS-986165)

>  <Synonyms> (3,285)
N/A

>  <Target> (3,285)
JAK

>  <Form> (3,285)
free base

>  <CAS> (3,285)
1609392-27-9

>  <URL> (3,285)
http://www.selleckchem.com/products/bms-986165.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,286)
3288

>  <Formula> (3,286)
C29H28ClF3N4O2

>  <MolWeight> (3,286)
557.0064296

>  <Cat> (3,286)
S7739

>  <Name> (3,286)
Telacebec (Q203)

>  <Synonyms> (3,286)
IAP6

>  <Target> (3,286)
Bacterial

>  <Form> (3,286)
Free base

>  <CAS> (3,286)
1334719-95-7

>  <URL> (3,286)
http://www.selleckchem.com/products/telacebec-q203.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,287)
3289

>  <Formula> (3,287)
C25H17F3N4O3

>  <MolWeight> (3,287)
478.4226896

>  <Cat> (3,287)
S7926

>  <Name> (3,287)
Lifirafenib (BGB-283)

>  <Synonyms> (3,287)
Beigene-283

>  <Target> (3,287)
Raf

>  <Form> (3,287)
Free base

>  <CAS> (3,287)
1446090-79-4

>  <URL> (3,287)
http://www.selleckchem.com/products/bgb-283-bgb283.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,288)
3290

>  <Formula> (3,288)
C27H42N2O5S

>  <MolWeight> (3,288)
506.69778

>  <Cat> (3,288)
S7930

>  <Name> (3,288)
Ixabepilone (BMS-247550)

>  <Synonyms> (3,288)
Azaepothilone B, BMS 247550, BMS 247550-1, Ixempra, Aza-epothilone B

>  <Target> (3,288)
Microtubule Associat

>  <Form> (3,288)
Free base

>  <CAS> (3,288)
219989-84-1

>  <URL> (3,288)
http://www.selleckchem.com/products/ixabepilone-bms-247550.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,289)
3291

>  <Formula> (3,289)
C35H30N4O4

>  <MolWeight> (3,289)
570.6371

>  <Cat> (3,289)
S8064

>  <Name> (3,289)
Midostaurin (PKC412)

>  <Synonyms> (3,289)
CGP 41251

>  <Target> (3,289)
PKC

>  <Form> (3,289)
Free base

>  <CAS> (3,289)
120685-11-2

>  <URL> (3,289)
http://www.selleckchem.com/products/midostaurin-pkc412.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,290)
3292

>  <Formula> (3,290)
C18H20FN3O4

>  <MolWeight> (3,290)
361.3675032

>  <Cat> (3,290)
S8531

>  <Name> (3,290)
Zimlovisertib (PF-06650833)

>  <Synonyms> (3,290)
N/A

>  <Target> (3,290)
IRAK

>  <Form> (3,290)
Free base

>  <CAS> (3,290)
1817626-54-2

>  <URL> (3,290)
http://www.selleckchem.com/products/pf-06650833.html

$$$$

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M  END
>  <Mol_ID> (3,291)
3293

>  <Formula> (3,291)
C28H21F4NO7

>  <MolWeight> (3,291)
559.4624528

>  <Cat> (3,291)
S8535

>  <Name> (3,291)
Galicaftor (ABBV-2222)

>  <Synonyms> (3,291)
GLPG2222

>  <Target> (3,291)
CFTR

>  <Form> (3,291)
Free base

>  <CAS> (3,291)
1918143-53-9

>  <URL> (3,291)
http://www.selleckchem.com/products/abbv-2222.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,292)
3294

>  <Formula> (3,292)
C27H22ClN3O4

>  <MolWeight> (3,292)
487.93428

>  <Cat> (3,292)
S0037

>  <Name> (3,292)
Nidufexor (LMB-763)

>  <Synonyms> (3,292)
N/A

>  <Target> (3,292)
FXR

>  <Form> (3,292)
Free base

>  <CAS> (3,292)
1773489-72-7

>  <URL> (3,292)
http://www.selleckchem.com/products/nidufexor-lmb-763.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,293)
3295

>  <Formula> (3,293)
C24H27N3O7S

>  <MolWeight> (3,293)
501.55208

>  <Cat> (3,293)
S0099

>  <Name> (3,293)
Asapiprant

>  <Synonyms> (3,293)
S-555739

>  <Target> (3,293)
Prostaglandin Recept

>  <Form> (3,293)
Free base

>  <CAS> (3,293)
932372-01-5

>  <URL> (3,293)
http://www.selleckchem.com/products/asapiprant.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,294)
3296

>  <Formula> (3,294)
C22H28FNO3

>  <MolWeight> (3,294)
373.4610232

>  <Cat> (3,294)
S0313

>  <Name> (3,294)
Volinanserin

>  <Synonyms> (3,294)
Volinanserin Hydrochloride Salt, MDL100907, M 100907, MDL-100,907

>  <Target> (3,294)
5-HT Receptor

>  <Form> (3,294)
Free base

>  <CAS> (3,294)
139290-65-6

>  <URL> (3,294)
http://www.selleckchem.com/products/volinanserin.html

$$$$

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>  <Mol_ID> (3,295)
3297

>  <Formula> (3,295)
C33H33FO6

>  <MolWeight> (3,295)
544.6099232

>  <Cat> (3,295)
S0428

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Etalocib

>  <Synonyms> (3,295)
LY293111, VML295

>  <Target> (3,295)
LTR

>  <Form> (3,295)
Free base

>  <CAS> (3,295)
161172-51-6

>  <URL> (3,295)
http://www.selleckchem.com/products/ly-293111.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,296)
3298

>  <Formula> (3,296)
C23H27FN4O4

>  <MolWeight> (3,296)
442.4832832

>  <Cat> (3,296)
S0504

>  <Name> (3,296)
SU14813

>  <Synonyms> (3,296)
SU 014813

>  <Target> (3,296)
VEGFR

>  <Form> (3,296)
Free base

>  <CAS> (3,296)
627908-92-3

>  <URL> (3,296)
http://www.selleckchem.com/products/su14813.html

$$$$

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3299

>  <Formula> (3,297)
C28H36N4O6S2

>  <MolWeight> (3,297)
588.73864

>  <Cat> (3,297)
S0733

>  <Name> (3,297)
Tegatrabetan (BC-2059)

>  <Synonyms> (3,297)
N/A

>  <Target> (3,297)
Wnt/beta-catenin

>  <Form> (3,297)
Free base

>  <CAS> (3,297)
1227637-23-1

>  <URL> (3,297)
http://www.selleckchem.com/products/tegatrabetan.html

$$$$

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    1.2373    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 33  1  0  0  0  0
 15  2  1  1  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 28  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
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  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
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 10 24  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 27  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
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 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 36  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,298)
3300

>  <Formula> (3,298)
C26H23BrFN7O3

>  <MolWeight> (3,298)
580.4083232

>  <Cat> (3,298)
S0803

>  <Name> (3,298)
Danicopan (ACH-4471)

>  <Synonyms> (3,298)
ACH-0144471, ACH-CFDIS, ALXN 2040

>  <Target> (3,298)
Complement System

>  <Form> (3,298)
Free base

>  <CAS> (3,298)
1903768-17-1

>  <URL> (3,298)
http://www.selleckchem.com/products/danicopan.html

$$$$

csChFnd80/10092410252D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0623    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6375    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6375    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  1  6  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  2  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 10 23  1  1  0  0  0
 11 25  1  1  0  0  0
  1 10  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  3 26  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
  2 33  1  6  0  0  0
M  END
>  <Mol_ID> (3,299)
3301

>  <Formula> (3,299)
C21H36N4O8

>  <MolWeight> (3,299)
472.53254

>  <Cat> (3,299)
S0861

>  <Name> (3,299)
Laninamivir Octanoate

>  <Synonyms> (3,299)
CS-8958, R-118958, Inavir, LANI

>  <Target> (3,299)
Neuraminidase

>  <Form> (3,299)
Free base

>  <CAS> (3,299)
203120-46-1

>  <URL> (3,299)
http://www.selleckchem.com/products/laninamivir-octanoate.html

$$$$

csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    4.2076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6903    5.1289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  4 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 21 19  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 25  1  0  0  0  0
 15 17  1  0  0  0  0
  6 15  1  0  0  0  0
  1 29  2  0  0  0  0
M  END
>  <Mol_ID> (3,300)
3302

>  <Formula> (3,300)
C17H10F3N5O3S

>  <MolWeight> (3,300)
421.3532096

>  <Cat> (3,300)
S0878

>  <Name> (3,300)
AT-001

>  <Synonyms> (3,300)
Aldose reductase-IN-1

>  <Target> (3,300)
Others

>  <Form> (3,300)
Free base

>  <CAS> (3,300)
1355612-71-3

>  <URL> (3,300)
http://www.selleckchem.com/products/at-001.html

$$$$

csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.4422    2.4249    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7422    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,301)
3303

>  <Formula> (3,301)
C7H15Cl2N2O2P

>  <MolWeight> (3,301)
261.085961

>  <Cat> (3,301)
S1217

>  <Name> (3,301)
Cyclophosphamide

>  <Synonyms> (3,301)
NSC 26271

>  <Target> (3,301)
DNA/RNA Synthesis

>  <Form> (3,301)
Free base

>  <CAS> (3,301)
50-18-0

>  <URL> (3,301)
http://www.selleckchem.com/products/Clafen.html

$$$$

csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0873    7.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    6.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  1  0  0  0
  7 13  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 20  3  1  1  0  0  0
 12 27  2  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,302)
3304

>  <Formula> (3,302)
C21H30N2O6

>  <MolWeight> (3,302)
406.4727

>  <Cat> (3,302)
S1522

>  <Name> (3,302)
Tosedostat (CHR2797)

>  <Target> (3,302)
Aminopeptidase

>  <Form> (3,302)
Free base

>  <CAS> (3,302)
238750-77-1

>  <URL> (3,302)
http://www.selleckchem.com/products/CHR-2797(Tosedostat).html

$$$$

csChFnd80/10092410252D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.1544    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    9.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0041    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  9  1  0  0  0  0
 10 17  1  6  0  0  0
  9 18  1  6  0  0  0
  8 19  1  1  0  0  0
 14 20  2  0  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,303)
3305

>  <Formula> (3,303)
C22H22O8

>  <MolWeight> (3,303)
414.40528

>  <Cat> (3,303)
S2345

>  <Name> (3,303)
Podophyllotoxin (Podofilox)

>  <Synonyms> (3,303)
Condylox

>  <Target> (3,303)
5-alpha Reductase

>  <Form> (3,303)
Free base

>  <CAS> (3,303)
518-28-5

>  <URL> (3,303)
http://www.selleckchem.com/products/Podophyllotoxin(Podofilox).html

$$$$

csChFnd80/10092410252D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.1315    7.2518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3127    4.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655   10.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091    3.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    9.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    2.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1820    2.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    2.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5844   13.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   12.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   14.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 33  1  0  0  0  0
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  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,304)
3306

>  <Formula> (3,304)
C27H21ClFN3O2

>  <MolWeight> (3,304)
473.9259432

>  <Cat> (3,304)
S2815

>  <Name> (3,304)
Lixivaptan (VPA-985)

>  <Synonyms> (3,304)
CRTX 080, WAY VPA 985

>  <Target> (3,304)
Vasopressin Receptor

>  <Form> (3,304)
Free base

>  <CAS> (3,304)
168079-32-1

>  <URL> (3,304)
http://www.selleckchem.com/products/lixivaptan.html

$$$$

csChFnd80/10092410252D

 41 42  0  0  0  0  0  0  0  0999 V2000
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    2.4249    5.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    2.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2920    3.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    6.6344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722    7.6244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   10.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5543    9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    9.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543   11.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    8.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9066    9.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2966    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5090    9.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865    7.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9438    5.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    3.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 18  1  0  0  0  0
 24 26  2  0  0  0  0
 23 27  1  6  0  0  0
  1 28  2  0  0  0  0
  3 29  1  6  0  0  0
 15 30  1  0  0  0  0
 19 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 10  9  1  0  0  0  0
 39 40  2  0  0  0  0
 35 39  1  0  0  0  0
 39 10  1  0  0  0  0
  3 41  1  0  0  0  0
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M  END
>  <Mol_ID> (3,305)
3307

>  <Formula> (3,305)
C24H36N4O6S2

>  <MolWeight> (3,305)
540.69584

>  <Cat> (3,305)
S3020

>  <Name> (3,305)
Romidepsin

>  <Synonyms> (3,305)
FK228, Depsipeptide, FR 901228, NSC 630176,

>  <Target> (3,305)
HDAC

>  <Form> (3,305)
Free base

>  <CAS> (3,305)
128517-07-7

>  <URL> (3,305)
http://www.selleckchem.com/products/Romidepsin-FK228.html

$$$$

csChFnd80/10092410252D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.1976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6556    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8737    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9737    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6737    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9737    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8761    3.8231    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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 11 14  1  0  0  0  0
  4 15  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,306)
3308

>  <Formula> (3,306)
C25H14F7N5

>  <MolWeight> (3,306)
517.4009824

>  <Cat> (3,306)
S3395

>  <Name> (3,306)
Tegobuvir

>  <Synonyms> (3,306)
TGV, GS 333126, GS-9190

>  <Target> (3,306)
HCV Protease

>  <Form> (3,306)
Free base

>  <CAS> (3,306)
1000787-75-6

>  <URL> (3,306)
http://www.selleckchem.com/products/tegobuvir.html

$$$$

csChFnd80/10092410252D

 48 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,307)
3309

>  <Formula> (3,307)
C32H42F3N5O6

>  <MolWeight> (3,307)
649.7009896

>  <Cat> (3,307)
S3494

>  <Name> (3,307)
Vicriviroc maleate

>  <Synonyms> (3,307)
SCH-417690 maleate, SCH-D maleate

>  <Target> (3,307)
CCR

>  <Form> (3,307)
Maleate

>  <CAS> (3,307)
599179-03-0

>  <URL> (3,307)
http://www.selleckchem.com/products/vicriviroc-maleate.html

$$$$

csChFnd80/10092410252D

 16 14  0  0  0  0  0  0  0  0999 V2000
    6.0676    1.4190    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (3,308)
3310

>  <Formula> (3,308)
C6H4NNa2O6P

>  <MolWeight> (3,308)
263.052361

>  <Cat> (3,308)
S4614

>  <Name> (3,308)
PNPP

>  <Synonyms> (3,308)
p-nitrophenyl phosphonate

>  <Target> (3,308)
Dyes

>  <Form> (3,308)
Free base

>  <CAS> (3,308)
4264-83-9

>  <URL> (3,308)
http://www.selleckchem.com/products/pnpp.html

$$$$

csChFnd80/10092410252D

 62 63  0  0  0  0  0  0  0  0999 V2000
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 39 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 10 62  1  0  0  0  0
M  END
>  <Mol_ID> (3,309)
3311

>  <Formula> (3,309)
C35H44I6N6O15

>  <MolWeight> (3,309)
1550.18188

>  <Cat> (3,309)
S5218

>  <Name> (3,309)
Iodixanol

>  <Synonyms> (3,309)
N/A

>  <Target> (3,309)
Others

>  <Form> (3,309)
Free base

>  <CAS> (3,309)
92339-11-2

>  <URL> (3,309)
http://www.selleckchem.com/products/iodixanol.html

$$$$

csChFnd80/10092410252D

 35 36  0  0  0  0  0  0  0  0999 V2000
   13.7317    5.1915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.6186    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5442    6.5794    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4827    6.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    5.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087    6.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4573    5.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0059    4.6118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3114    6.4658    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1518    3.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772    4.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5683    2.9055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3515    2.2132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1435    2.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9046    4.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3693    5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    4.3208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8650    2.2195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7144    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861    5.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0437    5.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    3.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3181    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604    3.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    1.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 16  4  1  6  0  0  0
 19  5  1  1  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  8 32  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 13 35  1  6  0  0  0
M  END
>  <Mol_ID> (3,310)
3312

>  <Formula> (3,310)
C21H27Na2O8P

>  <MolWeight> (3,310)
484.387581

>  <Cat> (3,310)
S5961

>  <Name> (3,310)
Prednisolone disodium phosphate

>  <Synonyms> (3,310)
Hydeltrasol, Prednisolone 21-phosphate disodium

>  <Target> (3,310)
Anti-infection

>  <Form> (3,310)
Phosphate

>  <CAS> (3,310)
125-02-0

>  <URL> (3,310)
http://www.selleckchem.com/products/prednisolone-disodium-phosphate.html

$$$$

csChFnd80/10092410252D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0722    7.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8951    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0722    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7408    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5283    4.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7408    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3160    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8910    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5283    9.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5033    8.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    7.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0539    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5731    9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8632    9.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 21 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 29 23  1  0  0  0  0
 30 23  1  0  0  0  0
 25 32  2  0  0  0  0
 18 33  1  0  0  0  0
 16 27  1  0  0  0  0
 12 16  1  0  0  0  0
 34 35  1  0  0  0  0
 14 34  1  0  0  0  0
  5 10  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,311)
3313

>  <Formula> (3,311)
C28H30N4O5

>  <MolWeight> (3,311)
502.5616

>  <Cat> (3,311)
S6145

>  <Name> (3,311)
PF-05221304

>  <Synonyms> (3,311)
NSC 170984, R 6238, STAT5 Inhibitor III

>  <Target> (3,311)
Acetyl-CoA carboxyla

>  <Form> (3,311)
Free base

>  <CAS> (3,311)
1370448-25-1

>  <URL> (3,311)
http://www.selleckchem.com/products/pf-05221304.html

$$$$

csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.2124    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
    7.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.0374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 19  1  0  0  0  0
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 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,312)
3314

>  <Formula> (3,312)
C20H23F3N4O3S

>  <MolWeight> (3,312)
456.4818296

>  <Cat> (3,312)
S6549

>  <Name> (3,312)
PBTZ169

>  <Synonyms> (3,312)
macozinone

>  <Target> (3,312)
Bacterial

>  <Form> (3,312)
Free base

>  <CAS> (3,312)
1377239-83-2

>  <URL> (3,312)
http://www.selleckchem.com/products/pbtz169.html

$$$$

csChFnd80/10092410252D

 24 25  0  0  0  0  0  0  0  0999 V2000
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 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,313)
3315

>  <Formula> (3,313)
C17H15Cl3N4

>  <MolWeight> (3,313)
381.6868

>  <Cat> (3,313)
S6594

>  <Name> (3,313)
Liarozole dihydrochloride

>  <Target> (3,313)
P450 (e.g. CYP17)

>  <Form> (3,313)
Dihydrochloride

>  <CAS> (3,313)
1883548-96-6

>  <URL> (3,313)
http://www.selleckchem.com/products/liarozole-dihydrochloride.html

$$$$

csChFnd80/10092410252D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  3 30  2  0  0  0  0
M  END
>  <Mol_ID> (3,314)
3316

>  <Formula> (3,314)
C23H27N5O2

>  <MolWeight> (3,314)
405.49278

>  <Cat> (3,314)
S6672

>  <Name> (3,314)
PF-05175157

>  <Synonyms> (3,314)
N/A

>  <Target> (3,314)
Acetyl-CoA carboxyla

>  <Form> (3,314)
Free base

>  <CAS> (3,314)
1301214-47-0

>  <URL> (3,314)
http://www.selleckchem.com/products/pf-05175157.html

$$$$

csChFnd80/10092410252D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (3,315)
3317

>  <Formula> (3,315)
C20H23ClFNO

>  <MolWeight> (3,315)
347.8541232

>  <Cat> (3,315)
S6731

>  <Name> (3,315)
Eliprodil (SL-820715)

>  <Synonyms> (3,315)
N/A

>  <Target> (3,315)
NMDAR

>  <Form> (3,315)
Free base

>  <CAS> (3,315)
119431-25-3

>  <URL> (3,315)
http://www.selleckchem.com/products/eliprodil.html

$$$$

csChFnd80/10092410252D

 34 36  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (3,316)
3318

>  <Formula> (3,316)
C23H18Cl2F3NO4S

>  <MolWeight> (3,316)
532.3595296

>  <Cat> (3,316)
S6767

>  <Name> (3,316)
GSK805

>  <Synonyms> (3,316)
JNJ 56914845, GSK-2336805

>  <Target> (3,316)
Others

>  <Form> (3,316)
Free base

>  <CAS> (3,316)
1426802-50-7

>  <URL> (3,316)
http://www.selleckchem.com/products/gsk805.html

$$$$

csChFnd80/10092410252D

 41 44  0  0  0  0  0  0  0  0999 V2000
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 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
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 27 23  1  0  0  0  0
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 29 30  3  0  0  0  0
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 28 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,317)
3319

>  <Formula> (3,317)
C30H28Cl2FN5O3

>  <MolWeight> (3,317)
596.4794232

>  <Cat> (3,317)
S6897

>  <Name> (3,317)
Epertinib hydrochloride

>  <Synonyms> (3,317)
Epertinib HCl, S-222611 hydrochloride, S-222611 HCl

>  <Target> (3,317)
EGFR

>  <Form> (3,317)
Hydrochloride

>  <CAS> (3,317)
2071195-74-7

>  <URL> (3,317)
http://www.selleckchem.com/products/epertinib-hydrochloride.html

$$$$

csChFnd80/10092410252D

 46 45  0  0  0  0  0  0  0  0999 V2000
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   18.1826    4.2017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9771    3.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7640    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5506    3.5028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3375    4.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    3.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2792    3.5028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0658    4.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4262    3.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5506    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7640    1.4057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7640    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3958    6.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3958    7.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1826    8.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6091    8.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3958    2.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8224    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2489    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2489    3.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
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 18 17  1  0  0  0  0
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 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  2  0  0  0  0
 14 26  1  6  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 13 30  2  0  0  0  0
 10 31  2  0  0  0  0
  8 32  1  6  0  0  0
 32 33  1  0  0  0  0
  7 34  2  0  0  0  0
  5 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  4 40  2  0  0  0  0
  2 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  1 45  2  0  0  0  0
  1 46  1  0  0  0  0
M  END
>  <Mol_ID> (3,318)
3320

>  <Formula> (3,318)
C26H42N6O12S2

>  <MolWeight> (3,318)
694.77468

>  <Cat> (3,318)
S6961

>  <Name> (3,318)
Foxy-5

>  <Synonyms> (3,318)
N/A

>  <Target> (3,318)
ACAT

>  <Form> (3,318)
Free base

>  <CAS> (3,318)
881188-51-8

>  <URL> (3,318)
http://www.selleckchem.com/products/foxy5.html

$$$$

csChFnd80/10092410252D

 10 11  0  0  0  0  0  0  0  0999 V2000
    6.4315    2.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    0.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    3.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3908    1.3963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8303    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6137    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7219    3.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1  9  1  0  0  0  0
  6  2  1  6  0  0  0
  2 10  1  0  0  0  0
  7  3  1  1  0  0  0
  8  4  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,319)
3321

>  <Formula> (3,319)
C6H10O4

>  <MolWeight> (3,319)
146.1412

>  <Cat> (3,319)
S6984

>  <Name> (3,319)
Dianhydrogalactitol (VAL-083)

>  <Synonyms> (3,319)
Dianhydrodulcitol, Dulcitol Diepoxide

>  <Target> (3,319)
DNA alkylator

>  <Form> (3,319)
Free base

>  <CAS> (3,319)
23261-20-3

>  <URL> (3,319)
http://www.selleckchem.com/products/dianhydrogalactitol-val-083.html

$$$$

csChFnd80/10092410252D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.2303    3.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8093    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9555    1.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2344    1.2789    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   15.6651    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5135    0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8040    2.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1758    6.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9080    3.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    4.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3386    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    3.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    6.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4426    4.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
 23  1  1  6  0  0  0
  2  3  1  0  0  0  0
 21  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
 22  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 18  9  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,320)
3322

>  <Formula> (3,320)
C21H25N5O4S

>  <MolWeight> (3,320)
443.5193

>  <Cat> (3,320)
S7109

>  <Name> (3,320)
Pevonedistat (MLN4924)

>  <Target> (3,320)
E1 Activating

>  <Form> (3,320)
Free base

>  <CAS> (3,320)
905579-51-3

>  <URL> (3,320)
http://www.selleckchem.com/products/mln-4924.html

$$$$

csChFnd80/10092410252D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.6082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,321)
3323

>  <Formula> (3,321)
C15H17ClFNO4S

>  <MolWeight> (3,321)
361.8161832

>  <Cat> (3,321)
S7455

>  <Name> (3,321)
Resatorvid (TAK-242)

>  <Synonyms> (3,321)
CLI-095

>  <Target> (3,321)
TLR

>  <Form> (3,321)
Free base

>  <CAS> (3,321)
243984-11-4

>  <URL> (3,321)
http://www.selleckchem.com/products/resatorvid.html

$$$$

csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    5.8393    1.6451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0518    3.7451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4186    2.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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BACE

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1388651-30-6

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>  <Formula> (3,323)
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>  <MolWeight> (3,323)
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>  <Cat> (3,323)
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>  <Name> (3,323)
Tolinapant (ASTX660)

>  <Synonyms> (3,323)
N/A

>  <Target> (3,323)
IAP

>  <Form> (3,323)
Free base

>  <CAS> (3,323)
1799328-86-1

>  <URL> (3,323)
http://www.selleckchem.com/products/astx660.html

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>  <Formula> (3,324)
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>  <MolWeight> (3,324)
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>  <Cat> (3,324)
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c-RET

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>  <CAS> (3,324)
2097132-94-8

>  <URL> (3,324)
http://www.selleckchem.com/products/blu-667.html

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>  <Synonyms> (3,325)
HTL1071

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Free base

>  <CAS> (3,325)
1321514-06-0

>  <URL> (3,325)
http://www.selleckchem.com/products/adz-4635.html

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 30 32  0  0  0  0  0  0  0  0999 V2000
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  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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  6 10  1  0  0  0  0
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  2 18  1  0  0  0  0
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 25 20  1  0  0  0  0
 21 26  1  6  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,326)
3328

>  <Formula> (3,326)
C22H31ClN6O

>  <MolWeight> (3,326)
430.97414

>  <Cat> (3,326)
S8722

>  <Name> (3,326)
Samuraciclib hydrochloride (ICEC0942 hydrochloride)

>  <Synonyms> (3,326)
CT7001 hydrochloride

>  <Target> (3,326)
CDK

>  <Form> (3,326)
Hydrochloride

>  <CAS> (3,326)
1805789-54-1

>  <URL> (3,326)
http://www.selleckchem.com/products/icec0942-hydrochloride.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,327)
3329

>  <Formula> (3,327)
C30H30F2N6O3

>  <MolWeight> (3,327)
560.5944064

>  <Cat> (3,327)
S8830

>  <Name> (3,327)
Sotorasib (AMG510)

>  <Synonyms> (3,327)
N/A

>  <Target> (3,327)
Ras

>  <Form> (3,327)
Free base

>  <CAS> (3,327)
2296729-00-3

>  <URL> (3,327)
http://www.selleckchem.com/products/amg510.html

$$$$

csChFnd80/10092410252D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,328)
3330

>  <Formula> (3,328)
C26H34F3N7O4S

>  <MolWeight> (3,328)
597.6528696

>  <Cat> (3,328)
S8851

>  <Name> (3,328)
Elexacaftor (VX-445)

>  <Synonyms> (3,328)
N/A

>  <Target> (3,328)
CFTR

>  <Form> (3,328)
Free base

>  <CAS> (3,328)
2216712-66-0

>  <URL> (3,328)
http://www.selleckchem.com/products/elexacaftor.html

$$$$

csChFnd80/10092410252D

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M  END
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3331

>  <Formula> (3,329)
C27H23F6NO6S

>  <MolWeight> (3,329)
603.5300392

>  <Cat> (3,329)
S8860

>  <Name> (3,329)
Cintirorgon (LYC-55716)

>  <Synonyms> (3,329)
N/A

>  <Target> (3,329)
ROR

>  <Form> (3,329)
Free base

>  <CAS> (3,329)
2055536-64-4

>  <URL> (3,329)
http://www.selleckchem.com/products/cintirorgon-lyc-55716.html

$$$$

csChFnd80/10092410252D

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3332

>  <Formula> (3,330)
C29H29Cl3FN3O4

>  <MolWeight> (3,330)
608.9156632

>  <Cat> (3,330)
S8881

>  <Name> (3,330)
DS-1001b (DS 1001)

>  <Synonyms> (3,330)
DS-1001

>  <Target> (3,330)
Dehydrogenase

>  <Form> (3,330)
Free base

>  <CAS> (3,330)
1898207-64-1

>  <URL> (3,330)
http://www.selleckchem.com/products/ds-1001b.html

$$$$

csChFnd80/10092410252D

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3333

>  <Formula> (3,331)
C17H19N5OS

>  <MolWeight> (3,331)
341.43066

>  <Cat> (3,331)
S8925

>  <Name> (3,331)
Simurosertib

>  <Synonyms> (3,331)
TAK-931

>  <Target> (3,331)
CDK

>  <Form> (3,331)
Free base

>  <CAS> (3,331)
1330782-76-7

>  <URL> (3,331)
http://www.selleckchem.com/products/simurosertib.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,332)
3334

>  <Formula> (3,332)
C26H34ClN3O4

>  <MolWeight> (3,332)
488.01886

>  <Cat> (3,332)
S8926

>  <Name> (3,332)
Valemetostat (DS-3201)

>  <Synonyms> (3,332)
DS-3201b

>  <Target> (3,332)
EZH1/2

>  <Form> (3,332)
Free base

>  <CAS> (3,332)
1809336-39-7

>  <URL> (3,332)
http://www.selleckchem.com/products/valemetostat-ds-3201.html

$$$$

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M  END
>  <Mol_ID> (3,333)
3335

>  <Formula> (3,333)
C28H44N4O8

>  <MolWeight> (3,333)
564.67096

>  <Cat> (3,333)
S8939

>  <Name> (3,333)
Mizagliflozin (KWA 0711)

>  <Synonyms> (3,333)
N/A

>  <Target> (3,333)
SGLT

>  <Form> (3,333)
Free base

>  <CAS> (3,333)
666843-10-3

>  <URL> (3,333)
http://www.selleckchem.com/products/mizagliflozin.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,334)
3336

>  <Formula> (3,334)
C51H34N6Na6O23S6

>  <MolWeight> (3,334)
1429.17068

>  <Cat> (3,334)
S8942

>  <Name> (3,334)
Suramin sodium salt

>  <Synonyms> (3,334)
Suramin hexasodium salt

>  <Target> (3,334)
phosphatase

>  <Form> (3,334)
Sodium salt
Sodium salt
Sodi

>  <CAS> (3,334)
129-46-4

>  <URL> (3,334)
http://www.selleckchem.com/products/suramin-sodium-salt.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,335)
3337

>  <Formula> (3,335)
C30H30F2N6O3

>  <MolWeight> (3,335)
560.5944064

>  <Cat> (3,335)
S8955

>  <Name> (3,335)
Sotorasib (AMG510) racemate

>  <Synonyms> (3,335)
N/A

>  <Target> (3,335)
Ras

>  <Form> (3,335)
Free base

>  <CAS> (3,335)
2252403-56-6

>  <URL> (3,335)
http://www.selleckchem.com/products/amg-510-racemate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,336)
3338

>  <Formula> (3,336)
C24H28F4N6

>  <MolWeight> (3,336)
476.5129328

>  <Cat> (3,336)
S8958

>  <Name> (3,336)
Camizestrant (AZD9833)

>  <Synonyms> (3,336)
N/A

>  <Target> (3,336)
Estrogen/progestogen

>  <Form> (3,336)
Free base

>  <CAS> (3,336)
2222844-89-3

>  <URL> (3,336)
http://www.selleckchem.com/products/azd9833.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,337)
3339

>  <Formula> (3,337)
C29H27NO8

>  <MolWeight> (3,337)
517.52658

>  <Cat> (3,337)
S8966

>  <Name> (3,337)
T-5224

>  <Synonyms> (3,337)
N/A

>  <Target> (3,337)
MMP

>  <Form> (3,337)
Free base

>  <CAS> (3,337)
530141-72-1

>  <URL> (3,337)
http://www.selleckchem.com/products/t-5224.html

$$$$

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M  END
>  <Mol_ID> (3,338)
3340

>  <Formula> (3,338)
C18H24ClN7OS

>  <MolWeight> (3,338)
421.94746

>  <Cat> (3,338)
S8987

>  <Name> (3,338)
TNO155

>  <Synonyms> (3,338)
N/A

>  <Target> (3,338)
phosphatase

>  <Form> (3,338)
Free base

>  <CAS> (3,338)
1801765-04-7

>  <URL> (3,338)
http://www.selleckchem.com/products/tno155.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,339)
3341

>  <Formula> (3,339)
C25H26FN3O7S

>  <MolWeight> (3,339)
531.5532432

>  <Cat> (3,339)
S8999

>  <Name> (3,339)
Exatecan Mesylate

>  <Synonyms> (3,339)
DX-8951 Mesylate

>  <Target> (3,339)
Topoisomerase

>  <Form> (3,339)
Mesylate

>  <CAS> (3,339)
169869-90-3

>  <URL> (3,339)
http://www.selleckchem.com/products/exatecan-mesylate.html

$$$$

csChFnd80/10092410252D

 51 55  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,340)
3342

>  <Formula> (3,340)
C34H36F3NO13

>  <MolWeight> (3,340)
723.6437496

>  <Cat> (3,340)
S9522

>  <Name> (3,340)
Valrubicin

>  <Synonyms> (3,340)
N/A

>  <Target> (3,340)
PKC

>  <Form> (3,340)
Free base

>  <CAS> (3,340)
56124-62-0

>  <URL> (3,340)
http://www.selleckchem.com/products/valrubicin.html

$$$$

csChFnd80/10092410252D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,341)
3343

>  <Formula> (3,341)
C30H40Cl2N2O2

>  <MolWeight> (3,341)
531.5568

>  <Cat> (3,341)
S9629

>  <Name> (3,341)
Elacestrant (RAD1901) Dihydrochloride

>  <Synonyms> (3,341)
N/A

>  <Target> (3,341)
Estrogen/progestogen

>  <Form> (3,341)
Dihydrochloride

>  <CAS> (3,341)
1349723-93-8

>  <URL> (3,341)
http://www.selleckchem.com/products/elacestrant.html

$$$$

csChFnd80/10092410252D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,342)
3344

>  <Formula> (3,342)
C22H21F4N5O3

>  <MolWeight> (3,342)
479.4274528

>  <Cat> (3,342)
S9825

>  <Name> (3,342)
Pirtobrutinib (LOXO-305)

>  <Synonyms> (3,342)
LY 3527727, RXC-005

>  <Form> (3,342)
Free base

>  <CAS> (3,342)
2101700-15-4

>  <URL> (3,342)
http://www.selleckchem.com/products/pirtobrutinib-loxo-305.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,343)
3345

>  <Formula> (3,343)
C45H48ClN7O8S

>  <MolWeight> (3,343)
882.42272

>  <Cat> (3,343)
S9970

>  <Name> (3,343)
APG-2575 (lisaftoclax)

>  <Target> (3,343)
Bcl-2

>  <Form> (3,343)
Free base

>  <CAS> (3,343)
2180923-05-9

>  <URL> (3,343)
http://www.selleckchem.com/products/apg-2575-lisaftoclax.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,344)
3346

>  <Formula> (3,344)
C26H25N5O3

>  <MolWeight> (3,344)
455.5084

>  <Cat> (3,344)
E0041

>  <Name> (3,344)
Tolebrutinib (SAR442168)

>  <Synonyms> (3,344)
PRN2246

>  <Target> (3,344)
BTK

>  <Form> (3,344)
Free base

>  <CAS> (3,344)
1971920-73-6

>  <URL> (3,344)
http://www.selleckchem.com/products/tolebrutinib-sar442168.html

$$$$

csChFnd80/10092410252D

 33 35  0  0  0  0  0  0  0  0999 V2000
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3347

>  <Formula> (3,345)
C25H28N2O5S

>  <MolWeight> (3,345)
468.56522

>  <Cat> (3,345)
E0053

>  <Name> (3,345)
Evatanepag

>  <Synonyms> (3,345)
CP-533536 free acid

>  <Target> (3,345)
Prostaglandin Recept

>  <Form> (3,345)
Free base

>  <CAS> (3,345)
223488-57-1

>  <URL> (3,345)
http://www.selleckchem.com/products/evatanepag.html

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csChFnd80/10092410252D

 19 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,346)
3348

>  <Formula> (3,346)
C15H21N3O

>  <MolWeight> (3,346)
259.34674

>  <Cat> (3,346)
E0077

>  <Name> (3,346)
Simufilam

>  <Synonyms> (3,346)
PTI-125

>  <Target> (3,346)
Others

>  <Form> (3,346)
Free base

>  <CAS> (3,346)
1224591-33-6

>  <URL> (3,346)
http://www.selleckchem.com/products/simufilam.html

$$$$

csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
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3349

>  <Formula> (3,347)
C23H19F3N4O3

>  <MolWeight> (3,347)
456.4171696

>  <Cat> (3,347)
E0114

>  <Name> (3,347)
Dilmapimod (SB-681323)

>  <Synonyms> (3,347)
GW 681323

>  <Target> (3,347)
p38 MAPK

>  <Form> (3,347)
Free base

>  <CAS> (3,347)
444606-18-2

>  <URL> (3,347)
http://www.selleckchem.com/products/dilmapimod-sb-681323.html

$$$$

csChFnd80/10092410252D

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>  <Mol_ID> (3,348)
3350

>  <Formula> (3,348)
C20H22ClFN6O2

>  <MolWeight> (3,348)
432.8790832

>  <Cat> (3,348)
E0121

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>  <Synonyms> (3,348)
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>  <Target> (3,348)
PI3K

>  <Form> (3,348)
Free base

>  <CAS> (3,348)
1426698-88-5

>  <URL> (3,348)
http://www.selleckchem.com/products/parsaclisib-incb050465.html

$$$$

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M  END
>  <Mol_ID> (3,349)
3351

>  <Formula> (3,349)
C29H25FN4O5

>  <MolWeight> (3,349)
528.5310032

>  <Cat> (3,349)
E0142

>  <Name> (3,349)
XL092

>  <Synonyms> (3,349)
JUN04542

>  <Target> (3,349)
c-Met

>  <Form> (3,349)
Free base

>  <CAS> (3,349)
2367004-54-2

>  <URL> (3,349)
http://www.selleckchem.com/products/xl092.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,350)
3352

>  <Formula> (3,350)
C17H22N3O4P

>  <MolWeight> (3,350)
363.348041

>  <Cat> (3,350)
E0164

>  <Name> (3,350)
Antazoline Phosphate

>  <Synonyms> (3,350)
N/A

>  <Target> (3,350)
Histamine Receptor

>  <Form> (3,350)
Phosphate

>  <CAS> (3,350)
154-68-7

>  <URL> (3,350)
http://www.selleckchem.com/products/antazoline-phosphate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,351)
3353

>  <Formula> (3,351)
C6H13NO6S

>  <MolWeight> (3,351)
227.23552

>  <Cat> (3,351)
E0178

>  <Name> (3,351)
Cysteamine bitartrate

>  <Synonyms> (3,351)
Mercaptamine bitartrate

>  <Target> (3,351)
Others

>  <Form> (3,351)
Bitartrate

>  <CAS> (3,351)
27761-19-9

>  <URL> (3,351)
http://www.selleckchem.com/products/cysteamine-bitartrate.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,352)
3354

>  <Formula> (3,352)
C16H9BrF6N6O

>  <MolWeight> (3,352)
495.1766792

>  <Cat> (3,352)
E0369

>  <Name> (3,352)
Endovion (NS 3728)

>  <Synonyms> (3,352)
SCO-101

>  <Target> (3,352)
VRAC

>  <Form> (3,352)
Free base

>  <CAS> (3,352)
265646-85-3

>  <URL> (3,352)
http://www.selleckchem.com/products/endovion-ns-3728.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,353)
3355

>  <Formula> (3,353)
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>  <MolWeight> (3,353)
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>  <Cat> (3,353)
E0616

>  <Name> (3,353)
Chiauranib

>  <Synonyms> (3,353)
CS2164

>  <Target> (3,353)
Others

>  <Form> (3,353)
Free base

>  <CAS> (3,353)
1256349-48-0

>  <URL> (3,353)
http://www.selleckchem.com/products/chiauranib.html

$$$$

csChFnd80/10092410252D

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3356

>  <Formula> (3,354)
C53H67N9O10S

>  <MolWeight> (3,354)
1022.21838

>  <Cat> (3,354)
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>  <Name> (3,354)
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>  <Synonyms> (3,354)
N/A

>  <Target> (3,354)
Others

>  <Form> (3,354)
Free base

>  <CAS> (3,354)
120138-50-3

>  <URL> (3,354)
http://www.selleckchem.com/products/quinupristin.html

$$$$

csChFnd80/10092410252D

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>  <Formula> (3,355)
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>  <MolWeight> (3,355)
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>  <Cat> (3,355)
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>  <Name> (3,355)
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>  <Target> (3,355)
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>  <Form> (3,355)
Free base

>  <CAS> (3,355)
2376146-48-2

>  <URL> (3,355)
http://www.selleckchem.com/products/zn-c3.html

$$$$

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M  END
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Bemnifosbuvir Hemisulfate (AT-527)

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SARS-CoV

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Hemisulfate

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2241337-84-6

>  <URL> (3,356)
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VEGFR

>  <Form> (3,357)
Free base

>  <CAS> (3,357)
1256565-36-2

>  <URL> (3,357)
http://www.selleckchem.com/products/emvododstat-ptc299.html

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1496510-51-0

>  <URL> (3,358)
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11019-45-7

>  <URL> (3,360)
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M  END
>  <Mol_ID> (3,362)
3364

>  <Formula> (3,362)
C24H28F3N3O3

>  <MolWeight> (3,362)
463.4926296

>  <Cat> (3,362)
E2665

>  <Name> (3,362)
Tafenoquine

>  <Synonyms> (3,362)
WR 238605

>  <Target> (3,362)
Others

>  <Form> (3,362)
Free base

>  <CAS> (3,362)
106635-80-7

>  <URL> (3,362)
http://www.selleckchem.com/products/tafenoquine.html

$$$$

csChFnd80/10092410252D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   15.7615    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3988    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,363)
3365

>  <Formula> (3,363)
C26H26N6O3

>  <MolWeight> (3,363)
470.52304

>  <Cat> (3,363)
E2843

>  <Name> (3,363)
Poseltinib

>  <Synonyms> (3,363)
HM71224, LY3337641

>  <Target> (3,363)
BTK

>  <Form> (3,363)
Free base

>  <CAS> (3,363)
1353552-97-2

>  <URL> (3,363)
http://www.selleckchem.com/products/poseltinib.html

$$$$

csChFnd80/10092410252D

106109  0  0  0  0  0  0  0  0999 V2000
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103104  1  0  0  0  0
103105  2  0  0  0  0
A  106
.
M  END
>  <Mol_ID> (3,364)
3366

>  <Formula> (3,364)
C74H99ClN14O16R

>  <MolWeight> (3,364)
1476.11506

>  <Cat> (3,364)
P1005

>  <Name> (3,364)
Abarelix Acetate

>  <Synonyms> (3,364)
Ac-D-2-Nal-D-4-Cl-Phe-D-3-Pal-Ser-N-Me-Tyr-D-Asn-Leu-Lys(ipr)-Pro-D-Ala-NH2

>  <Target> (3,364)
Others

>  <Form> (3,364)
Acetate

>  <CAS> (3,364)
785804-17-3

>  <URL> (3,364)
http://www.selleckchem.com/peptide/abarelix-acetate.html

$$$$

csChFnd80/10092410252D

 78 81  0  0  0  0  0  0  0  0999 V2000
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 77 78  1  0  0  0  0
M  END
>  <Mol_ID> (3,365)
3367

>  <Formula> (3,365)
C49H62N10O16S3

>  <MolWeight> (3,365)
1143.26898

>  <Cat> (3,365)
P1032

>  <Name> (3,365)
CCK Octapeptide (Sincalide)

>  <Synonyms> (3,365)
Cholecystokinin Octapeptide, CCK-OP, CCK-8, SQ 19,844

>  <Target> (3,365)
Others

>  <Form> (3,365)
Free base

>  <CAS> (3,365)
25126-32-3

>  <URL> (3,365)
http://www.selleckchem.com/products/Sincalide(Kinevac).html

$$$$

csChFnd80/10092410252D

120123  0  0  0  0  0  0  0  0999 V2000
   32.7354   13.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5230   13.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   31.5230   15.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0981   13.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7354   15.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857   13.1244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0981   15.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,366)
3368

>  <Formula> (3,366)
C84H121ClN18O17

>  <MolWeight> (3,366)
1690.42294

>  <Cat> (3,366)
P1069

>  <Name> (3,366)
Ganirelix acetate (Antagon)

>  <Synonyms> (3,366)
Orgalutran

>  <Target> (3,366)
Others

>  <Form> (3,366)
Diacetate

>  <CAS> (3,366)
123246-29-7

>  <URL> (3,366)
http://www.selleckchem.com/peptide/ganirelix-acetate-antagon.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,367)
3369

>  <Formula> (3,367)
C164H286N66O40

>  <MolWeight> (3,367)
3822.44384

>  <Cat> (3,367)
P1106

>  <Name> (3,367)
D-JNKI-1

>  <Synonyms> (3,367)
AM-111, XG-102, Brimapitide

>  <Target> (3,367)
JAK

>  <Form> (3,367)
Free base

>  <CAS> (3,367)
1445179-97-4

>  <URL> (3,367)
http://www.selleckchem.com/products/d-jnki-1.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,368)
3370

>  <Formula> (3,368)
C59H79N15O21S6

>  <MolWeight> (3,368)
1526.73646

>  <Cat> (3,368)
P1109

>  <Name> (3,368)
Linaclotide

>  <Form> (3,368)
Free base

>  <CAS> (3,368)
851199-59-2

>  <URL> (3,368)
http://www.selleckchem.com/products/linaclotide.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,369)
3371

>  <Formula> (3,369)
C82H108ClN17O14

>  <MolWeight> (3,369)
1591.29342

>  <Cat> (3,369)
P1144

>  <Name> (3,369)
Antide

>  <Synonyms> (3,369)
Iturelix

>  <Target> (3,369)
Others

>  <Form> (3,369)
Free base

>  <CAS> (3,369)
112568-12-4

>  <URL> (3,369)
http://www.selleckchem.com/products/antide.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,370)
3372

>  <Formula> (3,370)
C36H53N7O6

>  <MolWeight> (3,370)
679.84932

>  <Cat> (3,370)
P1151

>  <Name> (3,370)
Difelikefalin

>  <Target> (3,370)
Others

>  <Form> (3,370)
Free base

>  <CAS> (3,370)
1024828-77-0

>  <URL> (3,370)
http://www.selleckchem.com/products/difelikefalin.html

$$$$

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M  CFW  50 BOND_GSTEREO 4
M  END
>  <Mol_ID> (3,371)
3373

>  <Formula> (3,371)
C31H43N3Na10O49S8

>  <MolWeight> (3,371)
1728.08152

>  <Cat> (3,371)
S3736

>  <Name> (3,371)
Fondaparinux Sodium (Org 31540)

>  <Synonyms> (3,371)
Natural heparin pentasaccharide Sodium, Fondaparin sodium, SR-90107A

>  <Target> (3,371)
Factor Xa

>  <Form> (3,371)
Sodium salt

>  <CAS> (3,371)
114870-03-0

>  <URL> (3,371)
http://www.selleckchem.com/products/fondaparinux-sodium.html

$$$$

csChFnd80/10092410252D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,372)
3374

>  <Formula> (3,372)
C10H13NO3

>  <MolWeight> (3,372)
195.21512

>  <Cat> (3,372)
S5797

>  <Name> (3,372)
Metyrosine

>  <Synonyms> (3,372)
¦Á-Methyltyrosine

>  <Target> (3,372)
Hydroxylase

>  <Form> (3,372)
Free base

>  <CAS> (3,372)
672-87-7

>  <URL> (3,372)
http://www.selleckchem.com/products/metyrosine.html

$$$$

csChFnd80/10092410252D

 86 90  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,373)
3375

>  <Formula> (3,373)
C62H88N14O10

>  <MolWeight> (3,373)
1189.44992

>  <Cat> (3,373)
S8505

>  <Name> (3,373)
LY2510924

>  <Synonyms> (3,373)
N/A

>  <Target> (3,373)
CXCR

>  <Form> (3,373)
Free base

>  <CAS> (3,373)
1088715-84-7

>  <URL> (3,373)
http://www.selleckchem.com/products/ly2510924.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,374)
3376

>  <Formula> (3,374)
C84H118N24O21S2

>  <MolWeight> (3,374)
1864.11392

>  <Cat> (3,374)
S9725

>  <Name> (3,374)
Balixafortide (POL6326)

>  <Synonyms> (3,374)
N/A

>  <Target> (3,374)
CXCR

>  <Form> (3,374)
Free base

>  <CAS> (3,374)
1051366-32-5

>  <URL> (3,374)
http://www.selleckchem.com/products/balixafortide-pol6326.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,375)
3377

>  <Formula> (3,375)
C32H55N9O10

>  <MolWeight> (3,375)
725.8334

>  <Cat> (3,375)
E2035

>  <Name> (3,375)
Larazotide

>  <Synonyms> (3,375)
AT-1001

>  <Target> (3,375)
Others

>  <Form> (3,375)
Free base

>  <CAS> (3,375)
258818-34-7

>  <URL> (3,375)
http://www.selleckchem.com/products/larazotide.html

$$$$

csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,376)
3378

>  <Formula> (3,376)
C74H100ClN17O18

>  <MolWeight> (3,376)
1551.1419

>  <Cat> (3,376)
P1019

>  <Name> (3,376)
Cetrorelix Acetate

>  <Synonyms> (3,376)
Ac-3-(2-naphthyl)-D-Ala-4-Chloro-D-Phe-3(3-pyridyl)-D-Ala-Ser-Tyr-D-Cit-Leu-Arg-Pro-D-Ala-NH2

>  <Target> (3,376)
GNRH Receptor

>  <Form> (3,376)
Acetate

>  <CAS> (3,376)
130143-01-0

>  <URL> (3,376)
http://www.selleckchem.com/peptide/cetrorelix-acetate.html

$$$$

csChFnd80/10092410252D

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 31 56  2  0  0  0  0
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 29 69  1  1  0  0  0
 69 70  1  0  0  0  0
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 71 72  1  0  0  0  0
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 73 74  1  0  0  0  0
 74 70  1  0  0  0  0
M  END
>  <Mol_ID> (3,377)
3379

>  <Formula> (3,377)
C50H69N15O9

>  <MolWeight> (3,377)
1024.17796

>  <Cat> (3,377)
P1027

>  <Name> (3,377)
Melanotan II

>  <Synonyms> (3,377)
MT-II

>  <Target> (3,377)
5-alpha Reductase

>  <Form> (3,377)
Free base

>  <CAS> (3,377)
121062-08-6

>  <URL> (3,377)
http://www.selleckchem.com/peptide/Melanotan-II(Melanotan-2).html

$$$$

csChFnd80/10092410252D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.9062    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6936    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9936    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 18 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,378)
3380

>  <Formula> (3,378)
C18H24N2O4S

>  <MolWeight> (3,378)
364.45916

>  <Cat> (3,378)
S9464

>  <Name> (3,378)
Tranylcypromine Sulfate

>  <Synonyms> (3,378)
Parnate

>  <Target> (3,378)
MAO

>  <Form> (3,378)
Sulfate

>  <CAS> (3,378)
13492-01-8

>  <URL> (3,378)
http://www.selleckchem.com/products/tranylcypromine-sulfate.html

$$$$

csChFnd80/10092410252D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.4000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,379)
3381

>  <Formula> (3,379)
C19H19FN4O2

>  <MolWeight> (3,379)
354.3781632

>  <Cat> (3,379)
S0164

>  <Name> (3,379)
AZD-7325

>  <Synonyms> (3,379)
N/A

>  <Target> (3,379)
Others

>  <Form> (3,379)
Free base

>  <CAS> (3,379)
942437-37-8

>  <URL> (3,379)
http://www.selleckchem.com/products/azd-7325.html

$$$$

csChFnd80/10092410252D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8498    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.9999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4820   12.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200   10.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0895   11.4541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3429    9.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 25  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 33  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  2  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,380)
3382

>  <Formula> (3,380)
C22H16Cl3N7O6

>  <MolWeight> (3,380)
580.76474

>  <Cat> (3,380)
S2975

>  <Name> (3,380)
CarboxyaMidotriazole orotate

>  <Synonyms> (3,380)
L-651582 Orotate, CAI Orotate

>  <Target> (3,380)
Others

>  <Form> (3,380)
Orotate

>  <CAS> (3,380)
187739-60-2

>  <URL> (3,380)
http://www.selleckchem.com/products/carboxyamidotriazole-orotate.html

$$$$

csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,381)
3383

>  <Formula> (3,381)
C25H32O4

>  <MolWeight> (3,381)
396.51918

>  <Cat> (3,381)
E0742

>  <Name> (3,381)
Melengestrol Acetate

>  <Target> (3,381)
CYP450

>  <Form> (3,381)
Acetate

>  <CAS> (3,381)
2919-66-6

>  <URL> (3,381)
http://www.selleckchem.com/products/melengestrol-acetate.html

$$$$

csChFnd80/10092410252D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.4622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    8.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373    8.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,382)
3384

>  <Formula> (3,382)
C17H17FN2O4S

>  <MolWeight> (3,382)
364.3912832

>  <Cat> (3,382)
E1239

>  <Name> (3,382)
Apararenone

>  <Synonyms> (3,382)
MT-3995

>  <Target> (3,382)
Mineralocorticoid Re

>  <Form> (3,382)
Free base

>  <CAS> (3,382)
945966-46-1

>  <URL> (3,382)
https://www.selleckchem.com/products/apararenone.html

$$$$

csChFnd80/10092410252D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8001    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,383)
3385

>  <Formula> (3,383)
C15H23NO2S

>  <MolWeight> (3,383)
281.41362

>  <Cat> (3,383)
E1258

>  <Name> (3,383)
Pridopidine

>  <Synonyms> (3,383)
ACR16, ASP2314, FR310826

>  <Target> (3,383)
Dopamine Receptor

>  <Form> (3,383)
Free base

>  <CAS> (3,383)
346688-38-8

>  <URL> (3,383)
https://www.selleckchem.com/products/pridopidine.html

$$$$
(-)-Menthone
csChFnd80/10092410252D

 11 11  0  0  1  0  0  0  0  0999 V2000
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0801    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  7  2  0  0  0  0
  6  1  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  1  0  0  0
M  END
>  <Mol_ID> (3,384)
3386

>  <Formula> (3,384)
C10H18O

>  <MolWeight> (3,384)
154.24932

>  <Cat> (3,384)
E4118

>  <Name> (3,384)
(-)-Menthone

>  <Synonyms> (3,384)
(-)-Menthone

>  <Target> (3,384)
Others

>  <Form> (3,384)
free base

>  <CAS> (3,384)
14073-97-3

>  <URL> (3,384)
https://www.selleckchem.com/products/-menthone.html

$$$$
Menthol
csChFnd80/10092410252D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.6673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0801    1.3337    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0801    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,385)
3387

>  <Formula> (3,385)
C10H20O

>  <MolWeight> (3,385)
156.2652

>  <Cat> (3,385)
E4112

>  <Name> (3,385)
Menthol

>  <Synonyms> (3,385)
Menthyl alcohol

>  <Target> (3,385)
Others

>  <Form> (3,385)
free base

>  <CAS> (3,385)
1490-04-6

>  <URL> (3,385)
https://www.selleckchem.com/products/menthol.html

$$$$
Tyramine hydrochloride
csChFnd80/10092410252D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.1601    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,386)
3388

>  <Formula> (3,386)
C8H12ClNO

>  <MolWeight> (3,386)
173.63998

>  <Cat> (3,386)
E4029

>  <Name> (3,386)
Tyramine hydrochloride

>  <Synonyms> (3,386)
Tyramine hydrochloride

>  <Target> (3,386)
Others

>  <Form> (3,386)
hydrochloride

>  <CAS> (3,386)
60-19-5

>  <URL> (3,386)
https://www.selleckchem.com/products/tyramine-hydrochloride.html

$$$$
2-Methyl-1-[5,6,7,8-tetrahydro-4-[(phenylmethyl)amino]pyrido[2,3-d]pyrimidin-...
csChFnd80/10092410252D

 31 35  0  0  0  0  0  0  0  0999 V2000
    8.3523    7.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3100    6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8163    6.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8342    8.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7427    4.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7732    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2186    3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4969    6.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2796    5.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0031    7.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7249    2.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7555    4.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   10.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,387)
3389

>  <Formula> (3,387)
C24H24N6O

>  <MolWeight> (3,387)
412.48696

>  <Cat> (3,387)
S9865

>  <Name> (3,387)
CB-5339

>  <Target> (3,387)
p97

>  <Form> (3,387)
Free base

>  <CAS> (3,387)
1863952-15-1

>  <URL> (3,387)
https://www.selleckchem.com/products/cb-5339.html

$$$$
2105904-82-1.MOL
csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -2.8140    1.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    1.7548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8140    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
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 21 16  1  6  0  0  0
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 22 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
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 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,388)
3390

>  <Formula> (3,388)
C20H24ClFN4O9P2

>  <MolWeight> (3,388)
580.8248852

>  <Cat> (3,388)
S8908

>  <Name> (3,388)
AB680

>  <Target> (3,388)
CD markers

>  <Form> (3,388)
Free base

>  <CAS> (3,388)
2105904-82-1

>  <URL> (3,388)
https://www.selleckchem.com/products/ab680.html

$$$$
Dobutamine hydrochloride
csChFnd80/10092410252D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.1600    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2400    6.8747    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7800    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7100    8.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8600    9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,389)
3391

>  <Formula> (3,389)
C18H24ClNO3

>  <MolWeight> (3,389)
337.84106

>  <Cat> (3,389)
S1423

>  <Name> (3,389)
Dobutamine HCl

>  <Synonyms> (3,389)
Dobutrex

>  <Target> (3,389)
Adrenergic Receptor

>  <Form> (3,389)
Hydrochloride

>  <CAS> (3,389)
49745-95-1

>  <URL> (3,389)
https://www.selleckchem.com/products/Dobutamine-hydrochloride.html

$$$$
Pasireotide
csChFnd80/10092410252D

 78 85  0  0  1  0  0  0  0  0999 V2000
   16.1700   12.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400   11.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400   16.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2510   15.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5846   14.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9183   15.0435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5846   12.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2521   14.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5857   15.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9194   14.2735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   12.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    9.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   15.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4800   13.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9400   13.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5104   14.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4800   11.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   15.0891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9174   14.2735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2500    9.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6300    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0035    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1615    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1481    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390    2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4817    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8279    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,390)
3392

>  <Formula> (3,390)
C58H66N10O9

>  <MolWeight> (3,390)
1047.20624

>  <Cat> (3,390)
P1127

>  <Name> (3,390)
Pasireotide

>  <Synonyms> (3,390)
SOM230

>  <Target> (3,390)
SSTR

>  <Form> (3,390)
Free base

>  <CAS> (3,390)
396091-73-9

>  <URL> (3,390)
https://www.selleckchem.com/products/pasireotide.html

$$$$
Sodium pyruvate
csChFnd80/10092410252D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (3,391)
3393

>  <Formula> (3,391)
C3H4NaO3

>  <MolWeight> (3,391)
111.05183

>  <Cat> (3,391)
E2902

>  <Name> (3,391)
Sodium Pyruvate

>  <Synonyms> (3,391)
Sodium 2-oxopropanoate

>  <Target> (3,391)
Others

>  <Form> (3,391)
Sodium

>  <CAS> (3,391)
113-24-6

>  <URL> (3,391)
https://www.selleckchem.com/products/sodium-pyruvate.html

$$$$
(-)-Isoproterenol hydrochloride
csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.1600    5.5411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9300    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    4.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    8.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,392)
3394

>  <Formula> (3,392)
C11H18ClNO3

>  <MolWeight> (3,392)
247.71852

>  <Cat> (3,392)
E2901

>  <Name> (3,392)
(-)-Isoproterenol hydrochloride

>  <Target> (3,392)
Adrenergic Receptor

>  <Form> (3,392)
Hydrochloride

>  <CAS> (3,392)
5984-95-2

>  <URL> (3,392)
https://www.selleckchem.com/products/---isoproterenol-hydrochloride.html

$$$$
Sodium bicarbonate
csChFnd80/10092410252D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.3337    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (3,393)
3395

>  <Formula> (3,393)
CH2NaO3

>  <MolWeight> (3,393)
85.01455

>  <Cat> (3,393)
E2895

>  <Name> (3,393)
Sodium Bicarbonate

>  <Synonyms> (3,393)
Armex Blast Media Flow Formula XL, BI-CF 40E, BI-H 40E, Bakeshure 180, Sodium Hydrogen Carbonate, Sod

>  <Target> (3,393)
Others

>  <Form> (3,393)
Bicarbonate

>  <CAS> (3,393)
144-55-8

>  <URL> (3,393)
https://www.selleckchem.com/products/sodium-bicarbonate.html

$$$$
Methylnaltrexone bromide
csChFnd80/10092410252D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.7059    4.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8373    7.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0655    5.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    5.6093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9289    6.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    5.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9287    4.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9047    7.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    6.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    8.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0088    6.9428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0086    4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    5.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8014    8.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    8.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    8.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    9.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5485    6.9428    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.2386    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    9.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3305    7.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9366    7.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3103    6.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    3.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    5.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  1  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  1  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 28  1  6  0  0  0
 14 22  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 20 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,394)
3396

>  <Formula> (3,394)
C21H26BrNO4

>  <MolWeight> (3,394)
436.33944

>  <Cat> (3,394)
E2880

>  <Name> (3,394)
methylnaltrexone bromide

>  <Target> (3,394)
Opioid Receptor

>  <Form> (3,394)
Bromide

>  <CAS> (3,394)
73232-52-7

>  <URL> (3,394)
https://www.selleckchem.com/products/methylnaltrexone-bromide.html

$$$$
Iothalamate sodium
csChFnd80/10092410252D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.3337    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    8.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    8.4702    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.8501    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,395)
3397

>  <Formula> (3,395)
C11H9I3N2NaO4

>  <MolWeight> (3,395)
636.90334

>  <Cat> (3,395)
E2878

>  <Name> (3,395)
iothalamate sodium

>  <Target> (3,395)
Others

>  <Form> (3,395)
Sodium

>  <CAS> (3,395)
1225-20-3

>  <URL> (3,395)
https://www.selleckchem.com/products/iothalamate-sodium.html

$$$$
Levobunolol hydrochloride
csChFnd80/10092410252D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.6685    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.8501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6697    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5670    5.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1070    3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,396)
3398

>  <Formula> (3,396)
C17H26ClNO3

>  <MolWeight> (3,396)
327.84624

>  <Cat> (3,396)
E2875

>  <Name> (3,396)
Levobunolol(l-Bunolol) hydrochloride

>  <Target> (3,396)
Adrenergic Receptor

>  <Form> (3,396)
hydrochloride

>  <CAS> (3,396)
27912-14-7 

>  <URL> (3,396)
https://www.selleckchem.com/products/levobunolol-l-bunolol-hydrochloride.html

$$$$
445458-19-5.mol
csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.8556    0.7812    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -1.7555   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -0.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3430   -1.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -0.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -1.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   -0.4449    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
   -0.0331   -0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -0.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0331    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515    0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3 13  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 14  1  0  0  0  0
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 18 22  1  0  0  0  0
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 18 24  1  0  0  0  0
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 20  5  1  6  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,397)
3399

>  <Formula> (3,397)
C22H32BrNO5

>  <MolWeight> (3,397)
470.39718

>  <Cat> (3,397)
E2874

>  <Name> (3,397)
Sofpironium bromide

>  <Synonyms> (3,397)
BBI 4000

>  <Target> (3,397)
AChR

>  <Form> (3,397)
bromide

>  <CAS> (3,397)
1628106-94-4

>  <URL> (3,397)
https://www.selleckchem.com/products/sofpironium-bromide.html

$$$$
Laropiprant
csChFnd80/10092410252D

 29 32  0  0  1  0  0  0  0  0999 V2000
    5.8586    3.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    1.3336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7394    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8431    0.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3748    8.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    9.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    7.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1295    4.0009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.8195    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879    8.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    8.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5895    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    5.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    5.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 23  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18  6  1  1  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,398)
3400

>  <Formula> (3,398)
C21H19ClFNO4S

>  <MolWeight> (3,398)
435.8962632

>  <Cat> (3,398)
E2873

>  <Name> (3,398)
Laropiprant

>  <Target> (3,398)
Prostaglandin Receptor

>  <Form> (3,398)
free base

>  <CAS> (3,398)
571170-77-9

>  <URL> (3,398)
https://www.selleckchem.com/products/laropiprant.html

$$$$
Clocortolone pivalate
csChFnd80/10092410252D

 36 39  0  0  1  0  0  0  0  0999 V2000
    4.2458    5.7090    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    5.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632    7.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9426    8.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4491    8.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9122    9.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9249    9.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4312   10.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9071   11.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4618    9.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4425   12.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3831   13.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3718   11.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9120    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.0021    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6684    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0021    6.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4668    4.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6684    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4668    6.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3720    5.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    2.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    3.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 17 34  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  1  0  0  0
 19  1  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 36  1  6  0  0  0
 21 26  1  0  0  0  0
 22  2  1  1  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23  3  1  1  0  0  0
 23 29  1  0  0  0  0
 24  4  1  1  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26  5  1  6  0  0  0
 26 27  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  2  0  0  0  0
 30  6  1  1  0  0  0
 30 31  1  0  0  0  0
 31 16  1  6  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,399)
3401

>  <Formula> (3,399)
C27H36ClFO5

>  <MolWeight> (3,399)
495.0231432

>  <Cat> (3,399)
E2872

>  <Name> (3,399)
Clocortolone Pivalate

>  <Target> (3,399)
Others

>  <Form> (3,399)
free base

>  <CAS> (3,399)
34097-16-0

>  <URL> (3,399)
https://www.selleckchem.com/products/clocortolone-pivalate.html

$$$$
Trovafloxacin mesylate
csChFnd80/10092410252D

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.3100   13.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    7.2874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   11.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   15.2894    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.6200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4834   12.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   11.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    9.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   12.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   11.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0800   12.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3900    5.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9300    5.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6098   13.3921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 14  2  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
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  6 18  1  0  0  0  0
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 16 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 30  1  0  0  0  0
 29 32  1  1  0  0  0
 30  8  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,400)
3402

>  <Formula> (3,400)
C21H19F3N4O6S

>  <MolWeight> (3,400)
512.4589696

>  <Cat> (3,400)
E2871

>  <Name> (3,400)
Trovafloxacin Mesylate

>  <Target> (3,400)
TRP Channel

>  <Form> (3,400)
Mesylate

>  <CAS> (3,400)
147059-75-4

>  <URL> (3,400)
https://www.selleckchem.com/products/trovafloxacin-mesylate.html

$$$$
Î²-Propiolactone
csChFnd80/10092410252D

  5  5  0  0  0  0  0  0  0  0999 V2000
    3.7179    1.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,401)
3403

>  <Formula> (3,401)
C3H4O2

>  <MolWeight> (3,401)
72.06266

>  <Cat> (3,401)
E2869

>  <Name> (3,401)
Propiolactone

>  <Target> (3,401)
Others

>  <Form> (3,401)
lactone 

>  <CAS> (3,401)
57-57-8

>  <URL> (3,401)
https://www.selleckchem.com/products/propiolactone.html

$$$$
Sodium tetradecyl sulfate
csChFnd80/10092410252D

 20 18  0  0  0  0  0  0  0  0999 V2000
    5.3348    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.8737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,402)
3404

>  <Formula> (3,402)
C14H30NaO4S

>  <MolWeight> (3,402)
317.44037

>  <Cat> (3,402)
E2866

>  <Name> (3,402)
Sodium?tetradecyl sulfate

>  <Target> (3,402)
Others

>  <Form> (3,402)
sulfate

>  <CAS> (3,402)
1191-50-0 

>  <URL> (3,402)
https://www.selleckchem.com/products/sodium-tetradecyl-sulfate.html

$$$$
(6S,9aS)-8-[[6-[3-(4-Ethyl-1-piperazinyl)-1-azetidinyl]-2-pyridinyl]methyl]-6...
csChFnd80/10092410252D

 54 60  0  0  1  0  0  0  0  0999 V2000
    5.3900   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   13.3369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   12.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   14.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1979   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9679   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    9.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6200    8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9300    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    6.6684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0800    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   10.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    9.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   16.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   16.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   17.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   17.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   18.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   18.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   10.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9489    9.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9489   11.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0379   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5779   10.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3479   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3479    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8879   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8879    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6579   10.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600   10.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  4 38  1  0  0  0  0
  5 26  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
 10 23  1  0  0  0  0
 10 32  1  0  0  0  0
 11 24  2  0  0  0  0
 12 27  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 53  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 54  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20  5  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 44  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Mol_ID> (3,403)
3405

>  <Formula> (3,403)
C39H48FN9O4

>  <MolWeight> (3,403)
725.8547232

>  <Cat> (3,403)
E1348

>  <Name> (3,403)
E-7386

>  <Target> (3,403)
Epigenetic Reader Domain

>  <Form> (3,403)
free base

>  <CAS> (3,403)
1799824-08-0

>  <URL> (3,403)
https://www.selleckchem.com/products/e-7386.html

$$$$
Digitonin
csChFnd80/10092410252D

 91101  0  0  1  0  0  0  0  0999 V2000
   26.3505   10.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0467    9.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2962    5.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2224   12.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5570    4.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0053   15.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3380   13.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706   15.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0044    8.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032   13.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032   10.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    9.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   10.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   15.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   16.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   13.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6684    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3401    9.2401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.4847    8.2097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0065    8.4701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3401   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8582    6.8027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.0162    8.0488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6728    9.2401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3266    6.9638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0065   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0027    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3364    6.5423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6728   10.7802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3392    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5823    7.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4973    5.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3392   11.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0053    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9892    6.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9043    4.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0053   10.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3392   13.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1502    5.2895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6717   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0053   13.8602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6717   13.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0044   13.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0044   11.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706   13.8602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6706   10.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3369   13.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3369   11.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6696   11.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3358   10.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6694   13.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   11.5502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3358   13.8602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021   13.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3358    7.7001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021    6.9301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6696    6.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6696    5.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3358    4.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3348   11.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010   10.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3348   13.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0010    1.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Target> (3,404)
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>  <Form> (3,404)
free base

>  <CAS> (3,404)
11024-24-1

>  <URL> (3,404)
https://www.selleckchem.com/products/digitonin.html

$$$$
DPCPX
csChFnd80/10092410252D

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M  END
>  <Mol_ID> (3,405)
3407

>  <Formula> (3,405)
C16H24N4O2

>  <MolWeight> (3,405)
304.38736

>  <Cat> (3,405)
E1310

>  <Name> (3,405)
DPCPX

>  <Synonyms> (3,405)
PD 116948

>  <Target> (3,405)
Others

>  <Form> (3,405)
free base

>  <CAS> (3,405)
102146-07-6

>  <URL> (3,405)
https://www.selleckchem.com/products/dpcpx.html

$$$$
4-[5-Amino-6-[[1-(1-methyl-4-piperidinyl)-1H-pyrazol-4-yl]oxy]-2-pyrazinyl]-N...
csChFnd80/10092410252D

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>  <Mol_ID> (3,406)
3408

>  <Formula> (3,406)
C28H37FN8O2

>  <MolWeight> (3,406)
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>  <Cat> (3,406)
E1297

>  <Name> (3,406)
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>  <Target> (3,406)
MAP4K

>  <Form> (3,406)
free base

>  <CAS> (3,406)
2766481-17-6

>  <URL> (3,406)
https://www.selleckchem.com/products/bgb-15025.html

$$$$
1-[6-[(4R)-4-(5-Chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(1-methyl-1H-inda...
csChFnd80/10092410252D

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>  <Mol_ID> (3,407)
3409

>  <Formula> (3,407)
C29H28ClN7O

>  <MolWeight> (3,407)
526.03192

>  <Cat> (3,407)
E1056

>  <Name> (3,407)
Opnurasib (JDQ-443) 

>  <Synonyms> (3,407)
NVP-JDQ443

>  <Target> (3,407)
Ras

>  <Form> (3,407)
free base

>  <CAS> (3,407)
2653994-08-0

>  <URL> (3,407)
https://www.selleckchem.com/products/jdq443.html

$$$$
4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneacetic ...
csChFnd80/10092410252D

 28 31  0  0  1  0  0  0  0  0999 V2000
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 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,408)
3410

>  <Formula> (3,408)
C24H26N2O2

>  <MolWeight> (3,408)
374.47544

>  <Cat> (3,408)
E0359

>  <Name> (3,408)
Evocalcet

>  <Synonyms> (3,408)
KHK7580

>  <Target> (3,408)
CaSR

>  <Form> (3,408)
free base

>  <CAS> (3,408)
870964-67-3

>  <URL> (3,408)
https://www.selleckchem.com/products/evocalcet.html

$$$$
6-[(2-Amino-3-chloro-4-pyridinyl)thio]-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-az...
csChFnd80/10092410252D

 30 33  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,409)
3411

>  <Formula> (3,409)
C20H27ClN6O2S

>  <MolWeight> (3,409)
450.98538

>  <Cat> (3,409)
S9969

>  <Name> (3,409)
RMC-4630

>  <Synonyms> (3,409)
SSE15206

>  <Target> (3,409)
Microtubule Associated

>  <Form> (3,409)
Free base

>  <CAS> (3,409)
2172652-48-9

>  <URL> (3,409)
https://www.selleckchem.com/products/rmc-4630.html

$$$$
(3bS,4aR)-N-[(1S)-1-[3-[4-Chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoro...
csChFnd80/10092410252D

 66 72  0  0  1  0  0  0  0  0999 V2000
    4.7970   13.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,410)
3412

>  <Formula> (3,410)
C39H32ClF10N7O5S2

>  <MolWeight> (3,410)
968.282312

>  <Cat> (3,410)
S9633

>  <Name> (3,410)
GS-6207

>  <Synonyms> (3,410)
Lenacapavir

>  <Target> (3,410)
HIV Protease

>  <Form> (3,410)
Free base

>  <CAS> (3,410)
2189684-44-2

>  <URL> (3,410)
https://www.selleckchem.com/products/gs-6207.html

$$$$
N-[[[(1S)-3-Amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-...
csChFnd80/10092410252D

 25 25  0  0  1  0  0  0  0  0999 V2000
    6.9300    4.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1600    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5400    8.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5400    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    9.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857    5.6763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4926    5.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9247    7.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7385    5.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753    5.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753    2.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8398    4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8398    3.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,411)
3413

>  <Formula> (3,411)
C12H20N6O7

>  <MolWeight> (3,411)
360.3232

>  <Cat> (3,411)
S8473

>  <Name> (3,411)
CA-170 (AUPM-170)

>  <Synonyms> (3,411)
AUPM-170, PD-1-IN-1

>  <Target> (3,411)
PD-1/PD-L1

>  <Form> (3,411)
Free base

>  <CAS> (3,411)
1673534-76-3

>  <URL> (3,411)
https://www.selleckchem.com/products/ca-170.html

$$$$
1,3,4-Thiadiazole-3(2H)-carboxamide, 2-(3-aminopropyl)-5-(2,5-difluorophenyl)...
csChFnd80/10092410252D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.1916    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    7.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    8.7397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   10.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   11.2391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2954    8.7337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    6.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6200    7.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    6.6360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    8.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    8.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833    4.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3096    3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    9.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747   10.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    8.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3207   11.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    9.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275   10.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 25  1  0  0  0  0
 12 28  1  0  0  0  0
 13  1  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,412)
3414

>  <Formula> (3,412)
C20H23ClF2N4O2S

>  <MolWeight> (3,412)
456.9370264

>  <Cat> (3,412)
S7354

>  <Name> (3,412)
Filanesib hydrochloride

>  <Synonyms> (3,412)
ARRY-520 hydrochloride

>  <Target> (3,412)
Kinesin

>  <Form> (3,412)
Hydrochloride

>  <CAS> (3,412)
1385020-40-5

>  <URL> (3,412)
https://www.selleckchem.com/products/filanesib.html

$$$$
Cariprazine hydrochloride
csChFnd80/10092410252D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.6674    6.1600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    6.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0031    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    8.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23  4  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28  5  1  6  0  0  0
M  END
>  <Mol_ID> (3,413)
3415

>  <Formula> (3,413)
C21H33Cl3N4O

>  <MolWeight> (3,413)
463.87192

>  <Cat> (3,413)
S7236

>  <Name> (3,413)
Cariprazine hydrochloride

>  <Synonyms> (3,413)
RGH188 hydrochloride

>  <Target> (3,413)
Dopamine Receptor

>  <Form> (3,413)
Hydrochloride

>  <CAS> (3,413)
1083076-69-0

>  <URL> (3,413)
https://www.selleckchem.com/products/cariprazine-rgh-188.html

$$$$
4-[2-(Difluoromethyl)-1H-benzimidazol-1-yl]-N-[1,1-dimethyl-2-[2-(1-methyl-4-...
csChFnd80/10092410252D

 42 47  0  0  0  0  0  0  0  0999 V2000
   11.0752   10.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3953   11.7686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6106    9.7865    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    8.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   14.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0586    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4656    7.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2197    9.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4960    8.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9415    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7260    9.5521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0025    7.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4479    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    6.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    8.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    9.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    9.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   12.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   12.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   13.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   13.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 31  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (3,414)
3416

>  <Formula> (3,414)
C31H38F2N8O

>  <MolWeight> (3,414)
576.6832264

>  <Cat> (3,414)
S3575

>  <Name> (3,414)
Zandelisib

>  <Synonyms> (3,414)
ME-401; PWT-143

>  <Target> (3,414)
PI3K

>  <Form> (3,414)
Free base

>  <CAS> (3,414)
1401436-95-0

>  <URL> (3,414)
https://www.selleckchem.com/products/zandelisib.html

$$$$
Acetrizoic acid
csChFnd80/10092410252D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.6684    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.6201    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,415)
3417

>  <Formula> (3,415)
C9H6I3NO3

>  <MolWeight> (3,415)
556.86225

>  <Cat> (3,415)
E4478

>  <Name> (3,415)
Acetrizoic acid

>  <Target> (3,415)
Others

>  <Form> (3,415)
Acid

>  <CAS> (3,415)
85-36-9

>  <URL> (3,415)
https://www.selleckchem.com/products/acetrizoic-acid.html

$$$$
1-(4-Fluorophenyl)-4-[(6bR,10aS)-2,3,6b,9,10,10a-hexahydro-3-methyl-1H-pyrido...
csChFnd80/10092410252D

 31 35  0  0  1  0  0  0  0  0999 V2000
    0.0000    2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2226    4.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9926    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5326    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026    7.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5326    8.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4626    7.5405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865    3.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    2.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    4.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725    3.5394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3771    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    4.8732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7521    5.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    3.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    4.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826    4.8732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8426    7.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6126    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6126    8.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1526    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1526    8.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9226    7.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    2.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    6.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  6  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,416)
3418

>  <Formula> (3,416)
C24H28FN3O

>  <MolWeight> (3,416)
393.4970232

>  <Cat> (3,416)
E4477

>  <Name> (3,416)
Lumateperone

>  <Synonyms> (3,416)
ITI-007

>  <Target> (3,416)
5-HT Receptor

>  <Form> (3,416)
Free base

>  <CAS> (3,416)
313368-91-1

>  <URL> (3,416)
https://www.selleckchem.com/products/lumateperone.html

$$$$
Urea, Nâ²-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethyl-1-piperazinyl)p..
csChFnd80/10092410252D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.6685    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    8.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    9.2401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0067   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3403   10.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    8.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    8.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0055    9.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0055   10.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730   10.7801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    1.5400    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.1302    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2102    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,417)
3419

>  <Formula> (3,417)
C26H34Cl2N7O7P

>  <MolWeight> (3,417)
658.470621

>  <Cat> (3,417)
E4474

>  <Name> (3,417)
Infigratinib Phosphate

>  <Synonyms> (3,417)
NVP-BGJ398 phosphate

>  <Target> (3,417)
FGFR

>  <Form> (3,417)
Phosphate 

>  <CAS> (3,417)
1310746-10-1

>  <URL> (3,417)
https://www.selleckchem.com/products/infigratinib-phosphate.html

$$$$
Clavulanic acid
csChFnd80/10092410252D

 15 16  0  0  1  0  0  0  0  0999 V2000
    3.5316    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    0.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5924    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2599    2.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    3.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518    2.5369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5914    5.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4877    4.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977    4.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    6.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9  1  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  6  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,418)
3420

>  <Formula> (3,418)
C8H9NO5

>  <MolWeight> (3,418)
199.16076

>  <Cat> (3,418)
E4472

>  <Name> (3,418)
Clavulanic acid

>  <Target> (3,418)
¦Â-lactamase

>  <Form> (3,418)
Acid

>  <CAS> (3,418)
58001-44-8

>  <URL> (3,418)
https://www.selleckchem.com/products/clavulanic-acid.html

$$$$
Potassium chloride
csChFnd80/10092410252D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (3,419)
3421

>  <Formula> (3,419)
ClK

>  <MolWeight> (3,419)
74.5513

>  <Cat> (3,419)
E4470

>  <Name> (3,419)
Potassium Chloride

>  <Target> (3,419)
Others

>  <Form> (3,419)
Chloride 

>  <CAS> (3,419)
7447-40-7

>  <URL> (3,419)
https://www.selleckchem.com/products/potassium-chloride.html

$$$$
Oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, N-[(2,4-difluorophenyl)met...
csChFnd80/10092410252D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.3172    6.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    8.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194    7.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857   10.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184   10.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205   10.1374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9880    5.5173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    5.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    3.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    3.2072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6520    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    3.9773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    2.9468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1328    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    2.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  2  0  0  0  0
  9 25  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  6  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22  8  1  6  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,420)
3422

>  <Formula> (3,420)
C19H17F2N3NaO5

>  <MolWeight> (3,420)
428.3419564

>  <Cat> (3,420)
E4468

>  <Name> (3,420)
Cabotegravir Sodium

>  <Synonyms> (3,420)
GSK-1265744 sodium

>  <Target> (3,420)
Integrase

>  <Form> (3,420)
Sodium

>  <CAS> (3,420)
1051375-13-3

>  <URL> (3,420)
https://www.selleckchem.com/products/cabotegravir-sodium.html

$$$$
Temozolomide acid
csChFnd80/10092410252D

 14 15  0  0  0  0  0  0  0  0999 V2000
    7.2708    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355    1.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    3.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    4.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,421)
3423

>  <Formula> (3,421)
C6H5N5O3

>  <MolWeight> (3,421)
195.1356

>  <Cat> (3,421)
E4467

>  <Name> (3,421)
Temozolomide Acid

>  <Target> (3,421)
Others

>  <Form> (3,421)
Acid

>  <CAS> (3,421)
113942-30-6

>  <URL> (3,421)
https://www.selleckchem.com/products/temozolomide-acid.html

$$$$
Saquinavir mesylate
csChFnd80/10092410252D

 56 59  0  0  0  0  0  0  0  0999 V2000
    6.6684   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0021   10.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3358   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    9.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6694   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   10.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   14.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   15.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   12.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   13.8600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   14.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   16.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   16.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6684   16.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3358   16.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   18.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   18.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   19.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   15.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   17.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5426    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 17  1  6  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  1  0  0  0
 29 31  1  0  0  0  0
 29 51  1  1  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 44 45  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  2  0  0  0  0
 48 49  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 52 55  2  0  0  0  0
 52 56  1  0  0  0  0
M  END
>  <Mol_ID> (3,422)
3424

>  <Formula> (3,422)
C39H54N6O8S

>  <MolWeight> (3,422)
766.94646

>  <Cat> (3,422)
E4466

>  <Name> (3,422)
Saquinavir Mesylate

>  <Synonyms> (3,422)
Ro 31-8959/003

>  <Target> (3,422)
HIV Protease

>  <Form> (3,422)
Mesylate 

>  <CAS> (3,422)
149845-06-7

>  <URL> (3,422)
https://www.selleckchem.com/products/saquinavir-mesylate.html

$$$$
Ammonium sulfate
csChFnd80/10092410252D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.5400    3.0800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,423)
3425

>  <Formula> (3,423)
H5NO4S

>  <MolWeight> (3,423)
115.109

>  <Cat> (3,423)
E4018

>  <Name> (3,423)
Ammonium sulfate

>  <Synonyms> (3,423)
Mascagnite

>  <Target> (3,423)
Others

>  <Form> (3,423)
Sulfate

>  <CAS> (3,423)
7783-20-2

>  <URL> (3,423)
https://www.selleckchem.com/products/ammonium-sulfate.html

$$$$
Calcium chloride, dihydrate
csChFnd80/10092410252D

  4  2  0  0  0  0  0  0  0  0999 V2000
    1.5400    1.5400    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.5400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (3,424)
3426

>  <Formula> (3,424)
CaCl2H2O

>  <MolWeight> (3,424)
128.99928

>  <Cat> (3,424)
E4017

>  <Name> (3,424)
Calcium chloride dihydrate

>  <Target> (3,424)
Other

>  <Form> (3,424)
Salt

>  <CAS> (3,424)
10035-04-8

>  <URL> (3,424)
https://www.selleckchem.com/products/calcium-chloride-dihydrate.html

$$$$
L-Dopa methyl ester hydrochloride
csChFnd80/10092410252D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.1600    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.5411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4700    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    6.8749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    6.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,425)
3427

>  <Formula> (3,425)
C10H14ClNO4

>  <MolWeight> (3,425)
247.67546

>  <Cat> (3,425)
E4010

>  <Name> (3,425)
L-3,4-Dihydroxyphenylalanine methyl ester hydrochlo

>  <Synonyms> (3,425)
Melevodopa hydrochloride

>  <Target> (3,425)
Others

>  <Form> (3,425)
Ester

>  <CAS> (3,425)
1421-65-4

>  <URL> (3,425)
https://www.selleckchem.com/products/l-3,4-dihydroxyphenylalanine-methyl-ester-hydrochlorid

$$$$
1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (2R,3R)-2,3-dihydroxybutanedioa...
csChFnd80/10092410252D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.1601    8.0573    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9302    9.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    6.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.3910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    8.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    6.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    9.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    6.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    9.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    8.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9019    1.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2346    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5693    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,426)
3428

>  <Formula> (3,426)
C12H17NO9

>  <MolWeight> (3,426)
319.26468

>  <Cat> (3,426)
E2964

>  <Name> (3,426)
Norepinephrine tartrate

>  <Target> (3,426)
Adrenergic Receptor

>  <Form> (3,426)
potassium

>  <CAS> (3,426)
3414-63-9

>  <URL> (3,426)
https://www.selleckchem.com/products/norepinephrine-tartrate.html

$$$$
Toluidine Blue O
csChFnd80/10092410252D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.6697    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0800    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    8.0022    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,427)
3429

>  <Formula> (3,427)
C15H16ClN3S

>  <MolWeight> (3,427)
305.82564

>  <Cat> (3,427)
E2958

>  <Name> (3,427)
Toluidine Blue O

>  <Synonyms> (3,427)
Toluidine Blue

>  <Target> (3,427)
Others

>  <Form> (3,427)
chloride salt

>  <CAS> (3,427)
92-31-9

>  <URL> (3,427)
https://www.selleckchem.com/products/toluidine-blue-o.html

$$$$
(-)-Norepinephrine hydrochloride
csChFnd80/10092410252D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.1601    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9302    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,428)
3430

>  <Formula> (3,428)
C8H12ClNO3

>  <MolWeight> (3,428)
205.63878

>  <Cat> (3,428)
E2944

>  <Name> (3,428)
Norepinephrine hydrochloride

>  <Synonyms> (3,428)
Levarterenol; L-Noradrenaline

>  <Target> (3,428)
Adrenergic Receptor

>  <Form> (3,428)
Hydrochloride

>  <CAS> (3,428)
329-56-6

>  <URL> (3,428)
https://www.selleckchem.com/products/norepinephrine-hydrochloride.html

$$$$
N,3,4-Trihydroxybenzamide
csChFnd80/10092410252D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.1601    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    4.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,429)
3431

>  <Formula> (3,429)
C7H7NO4

>  <MolWeight> (3,429)
169.13478

>  <Cat> (3,429)
E2939

>  <Name> (3,429)
Didox

>  <Synonyms> (3,429)
3,4-dihydroxy-benzohydroxamic acid

>  <Target> (3,429)
DNA/RNA Synthesis

>  <Form> (3,429)
Free base

>  <CAS> (3,429)
69839-83-4

>  <URL> (3,429)
https://www.selleckchem.com/products/didox.html

$$$$
(3R)-7-[[4-Cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydroc...
csChFnd80/10092410252D

 33 37  0  0  0  0  0  0  0  0999 V2000
   18.1875    6.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5945    5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8404    6.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7554    3.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059    4.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    6.2655    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    5.7018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    3.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5718    4.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769    5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1071    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769    3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9416    5.2260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5718    6.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1071    6.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7734    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9416    3.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7734    7.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4396    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4397    6.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15  1  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,430)
3432

>  <Formula> (3,430)
C26H26F3NO3

>  <MolWeight> (3,430)
457.4847496

>  <Cat> (3,430)
E2363

>  <Name> (3,430)
Etrasimod(APD334)

>  <Synonyms> (3,430)
APD334

>  <Target> (3,430)
S1P Receptor

>  <Form> (3,430)
Free base

>  <CAS> (3,430)
1206123-37-6

>  <URL> (3,430)
https://www.selleckchem.com/products/apd334.html

$$$$
N-[2-(1,1-Dimethylethyl)-4-[1,1-di(methyl-d3)ethyl-2,2,2-d3]-5-hydroxyphenyl]...
csChFnd80/10092410252D

 38 40  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    5.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    6.5775    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.2829    6.9762    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.1940    5.8871    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3347    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
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M  ISO  1  30   2
M  ISO  1  31   2
M  ISO  1  32   2
M  ISO  1  33   2
M  ISO  1  34   2
M  ISO  1  35   2
M  ISO  1  36   2
M  ISO  1  37   2
M  ISO  1  38   2
M  END
>  <Mol_ID> (3,431)
3433

>  <Formula> (3,431)
C24H19D9N2O3

>  <MolWeight> (3,431)
401.546176002

>  <Cat> (3,431)
E1743

>  <Name> (3,431)
VX-561(CTP-656, Deutivacaftor)

>  <Synonyms> (3,431)
Ivacaftor-D9, CTP-656, Deutivacaftor

>  <Target> (3,431)
CFTR

>  <Form> (3,431)
Free base

>  <CAS> (3,431)
1413431-07-8

>  <URL> (3,431)
https://www.selleckchem.com/products/vx-561.html

$$$$
3,3-Dimethyl-N-[6-methyl-5-[[2-(1-methyl-1H-pyrazol-4-yl)-4-pyridinyl]oxy]-2-...
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
   11.6856    4.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9894    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0181    6.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0170    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    4.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    3.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6866    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3530    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6866    2.6218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0193    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3530    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0193    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0205    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1814    6.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4273    4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6878    6.7835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4579    5.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3518    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  1  0  0  0  0
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  5  6  2  0  0  0  0
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 10 11  2  0  0  0  0
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 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,432)
3434

>  <Formula> (3,432)
C22H24N6O3

>  <MolWeight> (3,432)
420.46436

>  <Cat> (3,432)
E1727

>  <Name> (3,432)
Pimicotinib

>  <Synonyms> (3,432)
ABSK021

>  <Target> (3,432)
CSF-1R

>  <Form> (3,432)
Free base

>  <CAS> (3,432)
2253123-16-7

>  <URL> (3,432)
https://www.selleckchem.com/products/pimicotinib.html

$$$$
N-[5-(2-Methoxy-6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-6-[(3R)-3-piperidinylo...
csChFnd80/10092410252D

 28 31  0  0  0  0  0  0  0  0999 V2000
   14.9174    1.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2333    4.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1070    3.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0765    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3370    2.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696    4.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2650    5.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7018    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    4.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 23  5  1  6  0  0  0
 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,433)
3435

>  <Formula> (3,433)
C19H23N7O2

>  <MolWeight> (3,433)
381.43162

>  <Cat> (3,433)
E1667

>  <Name> (3,433)
LY2880070

>  <Target> (3,433)
Chk

>  <Form> (3,433)
Free base

>  <CAS> (3,433)
1375637-35-6

>  <URL> (3,433)
https://www.selleckchem.com/products/ly2880070.html

$$$$
(10R)-3-[[2-Chloro-5-(ethoxymethyl)-4-pyrimidinyl]oxy]-9,10,11,12-tetrahydro-...
csChFnd80/10092410252D

 32 36  0  0  1  0  0  0  0  0999 V2000
    0.0000    5.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2765    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8165    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5865    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1265    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0364    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9665    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
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  8 31  1  0  0  0  0
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 10 13  2  0  0  0  0
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 14 20  1  0  0  0  0
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 18 22  2  0  0  0  0
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 23 26  2  0  0  0  0
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 25  2  1  1  0  0  0
 27 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,434)
3436

>  <Formula> (3,434)
C22H20ClN5O3S

>  <MolWeight> (3,434)
469.9439

>  <Cat> (3,434)
E1657

>  <Name> (3,434)
Gamcemetinib (CC-99677)

>  <Synonyms> (3,434)
BMS-986371

>  <Target> (3,434)
MAPKAPK2

>  <Form> (3,434)
Free base

>  <CAS> (3,434)
1887069-10-4

>  <URL> (3,434)
https://www.selleckchem.com/products/cc-99677.html

$$$$
7-(2-Amino-6-fluorophenyl)-1-(4,6-dicyclopropyl-5-pyrimidinyl)-4-[(2S,5R)-2,5...
csChFnd80/10092410252D

 44 50  0  0  1  0  0  0  0  0999 V2000
    4.6200   10.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2400   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    1.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    6.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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garsorasib (D-1553 )

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Ras

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Free base

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2559761-14-5

>  <URL> (3,435)
https://www.selleckchem.com/products/d-1553.html

$$$$
6-(3,5-Dimethyl-4-isoxazolyl)-N-methyl-1-(phenylmethyl)-1H-imidazo[4,5-b]pyri...
csChFnd80/10092410252D

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E1517

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Epigenetic Reader Domain

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Free base

>  <CAS> (3,436)
1643947-30-1

>  <URL> (3,436)
https://www.selleckchem.com/products/zen-3694.html

$$$$
4,5-Dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxa...
csChFnd80/10092410252D

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CGT9486, PLX 9486

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c-Kit

>  <Form> (3,437)
Free base

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1616385-51-3

>  <URL> (3,437)
https://www.selleckchem.com/products/bezuclastinib.html

$$$$
(2R)-7-Chloro-N-[[1,2-dihydro-6-methyl-4-(methylthio)-2-oxo-3-pyridinyl]methy...
csChFnd80/10092410252D

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2567686-02-4

>  <URL> (3,438)
https://www.selleckchem.com/products/tulmimetostat.html

$$$$
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csChFnd80/10092410252D

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    1.5400    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172    6.9300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4519    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1192    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    4.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    1.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7834    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4508    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7845    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4508    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7845    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7855    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1192    3.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7855    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4528    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1192    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4528    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 10  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 11  1  1  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,439)
3441

>  <Formula> (3,439)
C22H27ClFN5O3

>  <MolWeight> (3,439)
463.9328832

>  <Cat> (3,439)
E1495

>  <Name> (3,439)
PF-07220060 (CDK4/6-IN-6)

>  <Synonyms> (3,439)
CDK4/6-IN-6

>  <Target> (3,439)
CDK

>  <Form> (3,439)
Free base

>  <CAS> (3,439)
2380321-51-5

>  <URL> (3,439)
https://www.selleckchem.com/products/pf-07220060.html

$$$$
5-Methyl-N-[5-(2-pyrazinyl)-2-pyridinyl]-4-[2-(trifluoromethyl)-4-pyridinyl]-...
csChFnd80/10092410252D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.8298    6.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8905    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2242    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5578    5.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2242    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    0.6862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    1.0269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    4.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499    5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    2.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5567    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958    3.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    4.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    5.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    5.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    4.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5589    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5589    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8926    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8926    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2262    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2262    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5600    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5600    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,440)
3442

>  <Formula> (3,440)
C21H16F3N7O

>  <MolWeight> (3,440)
439.3932496

>  <Cat> (3,440)
E1486

>  <Name> (3,440)
Zamaporvint (RXC004)

>  <Target> (3,440)
Wnt/beta-catenin

>  <Form> (3,440)
Free base

>  <CAS> (3,440)
1900754-56-4

>  <URL> (3,440)
https://www.selleckchem.com/products/rxc004.html

$$$$
Palovarotene
csChFnd80/10092410252D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    4.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    9.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   10.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5370    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3070    9.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3070    6.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    2.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235    1.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9970    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,441)
3443

>  <Formula> (3,441)
C27H30N2O2

>  <MolWeight> (3,441)
414.5393

>  <Cat> (3,441)
E1445

>  <Name> (3,441)
Palovarotene

>  <Synonyms> (3,441)
R 667, Ro 3300074

>  <Target> (3,441)
Retinoid Receptor

>  <Form> (3,441)
Free base

>  <CAS> (3,441)
410528-02-8

>  <URL> (3,441)
https://www.selleckchem.com/products/palovarotene.html

$$$$
5-(2-Chlorophenyl)-1,2-dihydro-3-methyl-8-(4-morpholinyl)pyrazolo[4,3-b]pyrid...
csChFnd80/10092410252D

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.7075    3.7294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    4.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329    4.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    5.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    5.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    6.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404    7.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429    5.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5431    3.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    7.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    7.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    4.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    9.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    9.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548    2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498    0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531    4.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6231    3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6229    5.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1629    3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1629    5.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9329    4.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,442)
3444

>  <Formula> (3,442)
C20H19ClN6O

>  <MolWeight> (3,442)
394.85746

>  <Cat> (3,442)
E1435

>  <Name> (3,442)
Tinengotinib

>  <Synonyms> (3,442)
TT-00420

>  <Target> (3,442)
Aurora Kinase

>  <Form> (3,442)
Free base

>  <CAS> (3,442)
2230490-29-4

>  <URL> (3,442)
https://www.selleckchem.com/products/tinengotinib.html

$$$$
[2-(2,6-Dioxo-3-piperidinyl)-2,3-dihydro-3-oxo-1H-isoindol-5-yl]methyl N-[2-f...
csChFnd80/10092410252D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.0618    9.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    5.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6221    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3921    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9321    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7021    2.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7021    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2421    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3221    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8621    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6321    6.6685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.4021    5.3347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6321    4.0011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    7.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417    7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3121    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0821    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3121    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    7.9566    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6674    7.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    9.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    7.9566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3336    9.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2421    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5521    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3221    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  2  0  0  0  0
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  5  6  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,443)
3445

>  <Formula> (3,443)
C22H17F4N3O6

>  <MolWeight> (3,443)
495.3804928

>  <Cat> (3,443)
E1427

>  <Name> (3,443)
MRT-2359

>  <Target> (3,443)
E3 Ligase

>  <Form> (3,443)
free base

>  <CAS> (3,443)
2803881-11-8

>  <URL> (3,443)
https://www.selleckchem.com/products/mrt-2359.html

$$$$
2-Amino-6-fluoro-N-[5-fluoro-4-(1-methyl-1H-imidazol-5-yl)-3-pyridinyl]pyrazo...
csChFnd80/10092410252D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.7118    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    3.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    6.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620    1.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9715    5.4968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    3.9098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4522    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4828    3.3918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9283    6.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2064    2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    2.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9891    3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4346    6.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4650    5.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    6.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565    1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    1.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (3,444)
3446

>  <Formula> (3,444)
C16H12F2N8O

>  <MolWeight> (3,444)
370.3162864

>  <Cat> (3,444)
E1411

>  <Name> (3,444)
Tuvusertib

>  <Synonyms> (3,444)
M1774, ATR inhibitor 1

>  <Target> (3,444)
ATM/ATR

>  <Form> (3,444)
free base

>  <CAS> (3,444)
1613200-51-3

>  <URL> (3,444)
https://www.selleckchem.com/products/tuvusertib.html

$$$$
Fluspirilene
csChFnd80/10092410252D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.4954    2.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5131    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    9.2402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    5.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    4.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    2.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    6.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    7.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    7.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    9.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1816    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1816    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5152    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5152    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,445)
3447

>  <Formula> (3,445)
C29H31F2N3O

>  <MolWeight> (3,445)
475.5727464

>  <Cat> (3,445)
E1410

>  <Name> (3,445)
Fluspirilene

>  <Synonyms> (3,445)
R 6218, Redeptin

>  <Target> (3,445)
Calcium Channel

>  <Form> (3,445)
free base

>  <CAS> (3,445)
1841-19-6

>  <URL> (3,445)
https://www.selleckchem.com/products/fluspirilene.html

$$$$
3-[[5-Chloro-1-[3-(methylsulfonyl)propyl]-1H-indol-2-yl]methyl]-1,3-dihydro-1...
csChFnd80/10092410252D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.7074    6.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446    3.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    4.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    6.0254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    3.0127    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0393    7.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793    7.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    8.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8893    8.5932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4293    8.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8893   10.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8893    7.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8563    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    7.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    6.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    6.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8958    4.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3603    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6805    2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5361    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
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  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (3,446)
3448

>  <Formula> (3,446)
C21H20ClF3N4O3S

>  <MolWeight> (3,446)
500.9217096

>  <Cat> (3,446)
E1398

>  <Name> (3,446)
Rilematovir

>  <Synonyms> (3,446)
JNJ-678, JNJ-53718678

>  <Target> (3,446)
RSV

>  <Form> (3,446)
free base

>  <CAS> (3,446)
1383450-81-4

>  <URL> (3,446)
https://www.selleckchem.com/products/rilematovir.html

$$$$
1-[[(5R)-2-[4-(5-Chloro-2-pyrimidinyl)-1-piperidinyl]-6,7-dihydro-5-oxidothie...
csChFnd80/10092410252D

 30 34  0  0  1  0  0  0  0  0999 V2000
    2.6506    3.6436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5106    6.3111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    4.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    4.9773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    6.6312    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.7306    6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    7.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    8.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    8.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    6.3111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406    4.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5806    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5806    4.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3506    6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8906    6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6606    4.9773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6606    7.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2006    4.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2006    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9706    6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10  2  2  0  0  0  0
 10  7  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (3,447)
3449

>  <Formula> (3,447)
C20H25ClN6O2S

>  <MolWeight> (3,447)
448.9695

>  <Cat> (3,447)
E1382

>  <Name> (3,447)
BI 1015550

>  <Target> (3,447)
PDE

>  <Form> (3,447)
free base

>  <CAS> (3,447)
1423719-30-5

>  <URL> (3,447)
https://www.selleckchem.com/products/bi-1015550.html

$$$$
3-[[5-(1-Azetidinylcarbonyl)-2-pyrazinyl]oxy]-5-[(1S)-2-methoxy-1-methylethox...
csChFnd80/10092410252D

 35 38  0  0  1  0  0  0  0  0999 V2000
    8.4177   10.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0378    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8078    9.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8078    6.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1878    4.0011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4177    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7278    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1878    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    9.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9679    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4177    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4978    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7278    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1077   12.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    9.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3478    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1178    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1178   10.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579    8.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4279    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   12.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   13.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   13.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 17  1  0  0  0  0
  3 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 11 32  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,448)
3450

>  <Formula> (3,448)
C24H26N6O5

>  <MolWeight> (3,448)
478.50044

>  <Cat> (3,448)
E1353

>  <Name> (3,448)
AZD1656

>  <Target> (3,448)
Carbohydrate Metabolism

>  <Form> (3,448)
free base

>  <CAS> (3,448)
919783-22-5

>  <URL> (3,448)
https://www.selleckchem.com/products/azd1656.html

$$$$
(5S,5â²S)-5,5â²-[(2,2â²-Dichloro[1,1â²-biphenyl]-3,3â²-diyl)bis[(3-methoxy-5ÿÿÿÿÿÿÿ^


csChFnd80/10092410252D

 48 53  0  0  1  0  0  0  0  0999 V2000
   12.4986    6.6684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8886    5.3347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8786    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5086   10.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7386   12.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0486    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8186    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3586    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3873    3.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2686    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8086    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2686    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1186    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8886    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1186    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9586    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4286    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1986    9.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1986    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7386    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5023    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9803    3.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6467    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
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 10 11  1  0  0  0  0
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 31 32  1  0  0  0  0
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 39  9  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
 44 12  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (3,449)
3451

>  <Formula> (3,449)
C34H36Cl2N8O4

>  <MolWeight> (3,449)
691.60684

>  <Cat> (3,449)
E1322

>  <Name> (3,449)
GS-4224

>  <Synonyms> (3,449)
Evixapodlin, PD-1/PD-L1-IN 7

>  <Target> (3,449)
PD-1/PD-L1

>  <Form> (3,449)
free base

>  <CAS> (3,449)
2374856-75-2

>  <URL> (3,449)
https://www.selleckchem.com/products/gs-4224.html

$$$$
N1-(1H-Benzimidazol-2-ylmethyl)-N1-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-1,4...
csChFnd80/10092410252D

 26 29  0  0  1  0  0  0  0  0999 V2000
    4.6201    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    6.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3101    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    9.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (3,450)
3452

>  <Formula> (3,450)
C21H27N5

>  <MolWeight> (3,450)
349.47258

>  <Cat> (3,450)
E1318

>  <Name> (3,450)
Mavorixafor

>  <Synonyms> (3,450)
AMD-070

>  <Target> (3,450)
CXCR

>  <Form> (3,450)
Free base

>  <CAS> (3,450)
558447-26-0

>  <URL> (3,450)
https://www.selleckchem.com/products/mavorixafor.html

$$$$
Ubrogepant
csChFnd80/10092410252D

 40 45  0  0  0  0  0  0  0  0999 V2000
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 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,451)
3453

>  <Formula> (3,451)
C29H26F3N5O3

>  <MolWeight> (3,451)
549.5436496

>  <Cat> (3,451)
E1280

>  <Name> (3,451)
Ubrogepant

>  <Synonyms> (3,451)
MK-1602

>  <Target> (3,451)
CGRP Receptor

>  <Form> (3,451)
Free base

>  <CAS> (3,451)
1374248-77-7

>  <URL> (3,451)
https://www.selleckchem.com/products/ubrogepant.html

$$$$
[(8R)-5,6-Dihydro-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazolo[...
csChFnd80/10092410252D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (3,452)
3454

>  <Formula> (3,452)
C16H15FN6OS

>  <MolWeight> (3,452)
358.3933032

>  <Cat> (3,452)
E0109

>  <Name> (3,452)
Fezolinetant

>  <Synonyms> (3,452)
ESN-364

>  <Target> (3,452)
Neurokinin Receptor

>  <Form> (3,452)
peptide

>  <CAS> (3,452)
1629229-37-3

>  <URL> (3,452)
https://www.selleckchem.com/products/fezolinetant.html

$$$$

csChFnd80/10092410252D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 28  1  0  0  0  0
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 26 11  1  0  0  0  0
 28 29  1  0  0  0  0
 29  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,453)
3455

>  <Formula> (3,453)
C21H26N2O5S

>  <MolWeight> (3,453)
418.50654

>  <Cat> (3,453)
E1650

>  <Name> (3,453)
Opevesostat (ODM208)

>  <Target> (3,453)
P450 (e.g. CYP17)

>  <Form> (3,453)
Free base

>  <CAS> (3,453)
2231294-96-3

>  <URL> (3,453)
https://www.selleckchem.com/products/odm208.html

$$$$
N-Acetyl-L-tryptophyl-6-diazo-5-oxo-L-norleucine 1-methylethyl ester
csChFnd80/10092410252D

 32 33  0  0  0  0  0  0  0  0999 V2000
    4.0010    5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6697    9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   14.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   14.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    7.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.0810    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.6707    8.3109    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.4958    2.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021    2.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417    5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    3.9428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4781    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,454)
3456

>  <Formula> (3,454)
C22H27N5O5

>  <MolWeight> (3,454)
441.48028

>  <Cat> (3,454)
E1203

>  <Name> (3,454)
Sirpiglenastat

>  <Synonyms> (3,454)
DRP-104

>  <Target> (3,454)
Glutaminase

>  <Form> (3,454)
Free base

>  <CAS> (3,454)
2079939-05-0

>  <URL> (3,454)
https://www.selleckchem.com/products/sirpiglenastat.html

$$$$
>  <Mol_ID> (3,455)
3457

>  <Cat> (3,455)
E2970

>  <Name> (3,455)
Gramicidin

>  <Target> (3,455)
Bacterial

>  <Form> (3,455)
Free base

>  <CAS> (3,455)
1405-97-6

>  <URL> (3,455)
https://www.selleckchem.com/products/gramicidin.html

$$$$
>  <Mol_ID> (3,456)
3458

>  <Cat> (3,456)
E4013

>  <Name> (3,456)
Melanin

>  <Target> (3,456)
Others

>  <Form> (3,456)
Polymer 

>  <CAS> (3,456)
8049-97-6

>  <URL> (3,456)
https://www.selleckchem.com/products/melanin.html

$$$$
